FIND

researchers

DISCOVER

relevant articles

PROMOTE

your research

now for free

Harold Scheraga

Research Profile

Concepts & Ideas

Physiology

Protein Folding

Chemicals & Drugs

Phenomena

Disorders

Protein Denaturation

Activities & Behaviors

Computer Simulation

Co-author Network

Publications

TOP 3
Yi He; Maciej Maciejczyk; Stanisław Ołdziej; Harold A Scheraga; Adam Liwo
Mean-field interactions between nucleic-acid-base dipoles can drive the formation of a double helix.
Sehan Lee; Kwang-Hwi Cho; Young-Mook Kang; Harold A Scheraga; Kyoung Tai No
A generalized G-SFED continuum solvation free energy calculation model.
Jorge A Vila; James S Fraser; Harold A Scheraga; Shih-Che Sue; H Jane Dyson
CheShift-2 resolves a local inconsistency between two X-ray crystal structures.

Register for free to view:

Visualized networks:

See your personal network in
sophisticated graphical views

GeoTargeted Searches:

Locate experts around the world
and connect with global collaborators

Research Profiles:

See the research activity
of experts around the globe

Geonetwork of Harold Scheraga (preview)

Cities where this author has publications
Cities where co-authors of this author have publications

Flash Player Required

All Publications

2013: Yi He; Maciej Maciejczyk; Stanisław Ołdziej; Harold A Scheraga; Adam Liwo
Mean-field interactions between nucleic-acid-base dipoles can drive the formation of a double helix.
Physical review letters 2013;110(9):098101.
2013: Sehan Lee; Kwang-Hwi Cho; Young-Mook Kang; Harold A Scheraga; Kyoung Tai No
A generalized G-SFED continuum solvation free energy calculation model.
Proceedings of the National Academy of Sciences of the United States of America 2013;110(8):E662-7.
2012: Jorge A Vila; James S Fraser; Harold A Scheraga; Shih-Che Sue; H Jane Dyson
CheShift-2 resolves a local inconsistency between two X-ray crystal structures.
Journal of biomolecular NMR 2012;54(2):193-8.
2012: Andrey Krokhotin; Adam Liwo; Antti J Niemi; Harold A Scheraga
Coexistence of phases in a protein heterodimer.
The Journal of chemical physics 2012;137(3):035101.
2012: Gia G Maisuradze; Yi Xiao; Rui Zhou; Adam Liwo; Harold A Scheraga
Effects of mutation, truncation, and temperature on the folding kinetics of a WW domain.
Journal of molecular biology 2012;420(4-5):350-65.
2012: Yoann Cote; Patrice Delarue; Gia G Maisuradze; Patrick SENET; Harold A Scheraga
Anomalous diffusion and dynamical correlation between the side chains and the main chain of proteins in their native state.
Proceedings of the National Academy of Sciences of the United States of America 2012;109(26):10346-51.
2012: Osvaldo A Martin; Jorge A Vila; Harold A Scheraga
CheShift-2: graphic validation of protein structures.
Bioinformatics (Oxford, England) 2012;28(11):1538-9.
2012: Joanna Makowska; Lech Chmurzyński; Agnieszka Lewandowska; Adam Liwo; Wioletta Zmudzińska; Harold A Scheraga
Like-charged residues at the ends of oligoalanine sequences might induce a chain reversal.
Biopolymers 2012;97(4):240-9.
2011: Ana V Rojas; Adam Liwo; Harold A Scheraga
A study of the α-helical intermediate preceding the aggregation of the amino-terminal fragment of the β amyloid peptide (Aβ(1-28)).
The journal of physical chemistry. B 2011;115(44):12978-83.
2011: Adam Liwo; Yi He; Harold A Scheraga
Coarse-grained force field: general folding theory.
Physical chemistry chemical physics : PCCP 2011;13(38):16890-901.
2011: Mariusz Makowski; Adam Liwo; Emil Sobolewski; Harold A Scheraga
Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino-acid side chains in water. V. Like-charged side chains.
The journal of physical chemistry. B 2011;115(19):6119-29.
2011: Mariusz Makowski; Adam Liwo; Harold A Scheraga
Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino-acid side chains in water. VI. Oppositely charged side chains.
The journal of physical chemistry. B 2011;115(19):6130-7.
2011: Jorge A Vila; Yelena A Arnautova; Yury Vorobjev; Harold A Scheraga
Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH.
Proceedings of the National Academy of Sciences of the United States of America 2011;108(14):5602-7.
2011: Shalom Rackovsky; Harold A Scheraga
On the information content of protein sequences.
Journal of biomolecular structure & dynamics 2011;28(4):593-4; discussion 669-674.
2011: Yi He; Adam Liwo; HAREL WEINSTEIN; Harold A Scheraga
PDZ binding to the BAR domain of PICK1 is elucidated by coarse-grained molecular dynamics.
Journal of molecular biology 2011;405(1):298-314.
2011: Harold A Scheraga
Respice, adspice, and prospice.
Annual review of biophysics 2011;40():1-39.
2010: Ana Rojas; Adam Liwo; Dana Browne; Harold A Scheraga
Mechanism of fiber assembly: treatment of Aβ peptide aggregation with a coarse-grained united-residue force field.
Journal of molecular biology 2010;404(3):537-52.
2010: Yoann Cote; Patrick SENET; Patrice Delarue; Gia G Maisuradze; Harold A Scheraga
Nonexponential decay of internal rotational correlation functions of native proteins and self-similar structural fluctuations.
Proceedings of the National Academy of Sciences of the United States of America 2010;107(46):19844-9.
2010: Jorge A Vila; Pedro Serrano; Kurt Wüthrich; Harold A Scheraga
Sequential nearest-neighbor effects on computed 13Calpha chemical shifts.
Journal of biomolecular NMR 2010;48(1):23-30.
2010: Agnieszka Lewandowska; Stanisław Ołdziej; Adam Liwo; Harold A Scheraga
beta-hairpin-forming peptides; models of early stages of protein folding.
Biophysical chemistry 2010;151(1-2):1-9.
2010: Gia G Maisuradze; Adam Liwo; Stanisław Ołdziej; Harold A Scheraga
Evidence, from simulations, of a single state with residual native structure at the thermal denaturation midpoint of a small globular protein.
Journal of the American Chemical Society 2010;132(27):9444-52.
2010: Maciej Maciejczyk; Aleksandar Spasic; Adam Liwo; Harold A Scheraga
Coarse-grained model of nucleic acid bases.
Journal of computational chemistry 2010;31(8):1644-55.
2010: Agnieszka Lewandowska; Stanislaw Ołdziej; Adam Liwo; Harold A Scheraga
Mechanism of formation of the C-terminal beta-hairpin of the B3 domain of the immunoglobulin-binding protein G from Streptococcus. IV. Implication for the mechanism of folding of the parent protein.
Biopolymers 2010;93(5):469-80.
2010: Urszula Kozłowska; Adam Liwo; Harold A Scheraga
Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. I. The method.
Journal of computational chemistry 2010;31(6):1143-53.
2010: Urszula Kozłowska; Gia G Maisuradze; Adam Liwo; Harold A Scheraga
Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. II. Results, comparison with statistical potentials, and implementation in the UNRES force field.
Journal of computational chemistry 2010;31(6):1154-67.
2010: Gia G Maisuradze; Patrick SENET; Cezary Czaplewski; Adam Liwo; Harold A Scheraga
Investigation of protein folding by coarse-grained molecular dynamics with the UNRES force field.
The journal of physical chemistry. A 2010;114(13):4471-85.
2010: Osvaldo A Martin; Myriam E Villegas; Jorge A Vila; Harold A Scheraga
Analysis of 13Calpha and 13Cbeta chemical shifts of cysteine and cystine residues in proteins: a quantum chemical approach.
Journal of biomolecular NMR 2010;46(3):217-25.
2010: Agnieszka Lewandowska; Stanisław Ołdziej; Adam Liwo; Harold A Scheraga
Mechanism of formation of the C-terminal beta-hairpin of the B3 domain of the immunoglobulin binding protein G from Streptococcus. III. Dynamics of long-range hydrophobic interactions.
Proteins 2010;78(3):723-37.
2010: Mariusz Makowski; Cezary Czaplewski; Adam Liwo; Harold A Scheraga
Potential of mean force of association of large hydrophobic particles: toward the nanoscale limit.
The journal of physical chemistry. B 2010;114(2):993-1003.
2009: Jorge A Vila; Harold A Scheraga
Assessing the accuracy of protein structures by quantum mechanical computations of 13C(alpha) chemical shifts.
Accounts of chemical research 2009;42(10):1545-53.
2009: Jorge A Vila; Yelena A Arnautova; Osvaldo A Martin; Harold A Scheraga
Quantum-mechanics-derived 13Calpha chemical shift server (CheShift) for protein structure validation.
Proceedings of the National Academy of Sciences of the United States of America 2009;106(40):16972-7.
2009: Yelena A Arnautova; Yury N Vorobjev; Jorge A Vila; Harold A Scheraga
Identifying native-like protein structures with scoring functions based on all-atom ECEPP force fields, implicit solvent models and structure relaxation.
Proteins 2009;77(1):38-51.
2009: Yi He; Yi Xiao; Adam Liwo; Harold A Scheraga
Exploring the parameter space of the coarse-grained UNRES force field by random search: selecting a transferable medium-resolution force field.
Journal of computational chemistry 2009;30(13):2127-35.
2009: Emil Sobolewski; Mariusz Makowski; Stanislaw Oldziej; Cezary Czaplewski; Adam Liwo; Harold A Scheraga
Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: molecular dynamics study of a pair of methane molecules in water at various temperatures.
Protein engineering, design & selection : PEDS 2009;22(9):547-52.
2009: Agnieszka Skwierawska; Wioletta Zmudzińska; Stanisław Ołdziej; Adam Liwo; Harold A Scheraga
Mechanism of formation of the C-terminal beta-hairpin of the B3 domain of the immunoglobulin binding protein G from Streptococcus. II. Interplay of local backbone conformational dynamics and long-range hydrophobic interactions in hairpin formation.
Proteins 2009;76(3):637-54.
2009: Yelena A Arnautova; Jorge A Vila; Osvaldo A Martin; Harold A Scheraga
What can we learn by computing 13Calpha chemical shifts for X-ray protein models?
Acta crystallographica. Section D, Biological crystallography 2009;65(Pt 7):697-703.
2009: Hujun Shen; Adam Liwo; Harold A Scheraga
An improved functional form for the temperature scaling factors of the components of the mesoscopic UNRES force field for simulations of protein structure and dynamics.
The journal of physical chemistry. B 2009;113(25):8738-44.
2009: Gia G Maisuradze; Adam Liwo; Harold A Scheraga
How adequate are one- and two-dimensional free energy landscapes for protein folding dynamics?
Physical review letters 2009;102(23):238102.
2009: Agnieszka Skwierawska; Joanna Makowska; Stanisław Ołdziej; Adam Liwo; Harold A Scheraga
Mechanism of formation of the C-terminal beta-hairpin of the B3 domain of the immunoglobulin binding protein G from Streptococcus. I. Importance of hydrophobic interactions in stabilization of beta-hairpin structure.
Proteins 2009;75(4):931-53.
2009: Robert F Gahl; Lovy Pradeep; Corey R Siegel; Guoqiang Xu; Harold A Scheraga
Effects of tyrosine mutations on the conformational and oxidative folding of ribonuclease a: a comparative study.
Biochemistry 2009;48(18):3887-93.
2009: Jorge A Vila; Héctor A Baldoni; Harold A Scheraga
Performance of density functional models to reproduce observed (13)C(alpha) chemical shifts of proteins in solution.
Journal of computational chemistry 2009;30(6):884-92.
2009: Robert F Gahl; Harold A Scheraga
Oxidative folding pathway of onconase, a ribonuclease homologue: insight into oxidative folding mechanisms from a study of two homologues.
Biochemistry 2009;48(12):2740-51.
2009: Gia G Maisuradze; Adam Liwo; Harold A Scheraga
Principal component analysis for protein folding dynamics.
Journal of molecular biology 2009;385(1):312-29.
2009: Agnieszka Skwierawska; Stanisław Ołdziej; Adam Liwo; Harold A Scheraga
Conformational studies of the C-terminal 16-amino-acid-residue fragment of the B3 domain of the immunoglobulin binding protein G from Streptococcus.
Biopolymers 2009;91(1):37-51.
2008: Agnieszka Skwierawska; Sylwia Rodziewicz-Motowidło; Stanisław Ołdziej; Adam Liwo; Harold A Scheraga
Conformational studies of the alpha-helical 28-43 fragment of the B3 domain of the immunoglobulin binding protein G from Streptococcus.
Biopolymers 2008;89(11):1032-44.
2008: Jorge A Vila; James M Aramini; Paolo Rossi; Alexandre Kuzin; Min Su; Jayaraman Seetharaman; Rong Xiao; Liang Tong; Gaetano T Montelione; Harold A Scheraga
Quantum chemical 13C(alpha) chemical shift calculations for protein NMR structure determination, refinement, and validation.
Proceedings of the National Academy of Sciences of the United States of America 2008;105(38):14389-94.
2008: Mariusz Makowski; Emil Sobolewski; Cezary Czaplewski; Stanisław Ołdziej; Adam Liwo; Harold A Scheraga
Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. IV. Pairs of different hydrophobic side chains.
The journal of physical chemistry. B 2008;112(36):11385-95.
2008: Yury N Vorobjev; Jorge A Vila; Harold A Scheraga
FAMBE-pH: a fast and accurate method to compute the total solvation free energies of proteins.
The journal of physical chemistry. B 2008;112(35):11122-36.
2008: Yelena A Arnautova; Harold A Scheraga
Use of decoys to optimize an all-atom force field including hydration.
Biophysical journal 2008;95(5):2434-49.
2008: Dana S Kleinerman; Cezary Czaplewski; Adam Liwo; Harold A Scheraga
Implementations of Nosé-Hoover and Nosé-Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain.
The Journal of chemical physics 2008;128(24):245103.
2008: Young Kee Kang; Harold A Scheraga
An efficient method for calculating atomic charges of peptides and proteins from electronic populations.
The journal of physical chemistry. B 2008;112(17):5470-8.
2008: Harold A Scheraga
From helix-coil transitions to protein folding.
Biopolymers 2008;89(5):479-85.
2008: Jorge A Vila; Harold A Scheraga
Factors affecting the use of 13C(alpha) chemical shifts to determine, refine, and validate protein structures.
Proteins 2008;71(2):641-54.
2008: Masha Y Niv; Lucy Skrabanek; Richard J Roberts; Harold A Scheraga; HAREL WEINSTEIN
Identification of GATC- and CCGG-recognizing Type II REases and their putative specificity-determining positions using Scan2S--a novel motif scan algorithm with optional secondary structure constraints.
Proteins 2008;71(2):631-40.
2008: Mahesh Narayan; Ervin Welker; Huili Zhai; Xuemei Han; Guoqiang Xu; Fred W McLafferty; Harold A Scheraga
Detecting native folds in mixtures of proteins that contain disulfide bonds.
Nature biotechnology 2008;26(4):427-9.
2008: Robert F Gahl; Mahesh Narayan; Guoqiang Xu; Harold A Scheraga
Dissimilarity in the oxidative folding of onconase and ribonuclease A, two structural homologues.
Protein engineering, design & selection : PEDS 2008;21(4):223-31.
2008: Adam Liwo; Cezary Czaplewski; Stanisław Ołdziej; Harold A Scheraga
Computational techniques for efficient conformational sampling of proteins.
Current opinion in structural biology 2008;18(2):134-9.
2008: Jorge A Vila; Yelena A Arnautova; Harold A Scheraga
Use of 13C(alpha) chemical shifts for accurate determination of beta-sheet structures in solution.
Proceedings of the National Academy of Sciences of the United States of America 2008;105(6):1891-6.
2008: Jianhan Chen; Charles L Brooks; Harold A Scheraga
Revisiting the carboxylic acid dimers in aqueous solution: interplay of hydrogen bonding, hydrophobic interactions, and entropy.
The journal of physical chemistry. B 2008;112(2):242-9.
2008: Joanna Makowska; Katarzyna Bagińska; Agnieszka Skwierawska; Adam Liwo; Lech Chmurzyński; Harold A Scheraga
Influence of charge and size of terminal amino-acid residues on local conformational states and shape of alanine-based peptides.
Biopolymers 2008;90(6):772-82.
2008: Joanna Makowska; Katarzyna Bagińska; Adam Liwo; Lech Chmurzyński; Harold A Scheraga
Acidic-basic properties of three alanine-based peptides containing acidic and basic side chains: comparison between theory and experiment.
Biopolymers 2008;90(5):724-32.
2007: Rajesh K Murarka; Adam Liwo; Harold A Scheraga
Separation of time scale and coupling in the motion governed by the coarse-grained and fine degrees of freedom in a polypeptide backbone.
The Journal of chemical physics 2007;127(15):155103.
2007: Lovy Pradeep; Igor Kurinov; Steven E Ealick; Harold A Scheraga
Implementation of a k/k(0) method to identify long-range structure in transition states during conformational folding/unfolding of proteins.
Structure (London, England : 1993) 2007;15(10):1178-89.
2007: Emil Sobolewski; Mariusz Makowski; Cezary Czaplewski; Adam Liwo; Stanisław Ołdziej; Harold A Scheraga
Potential of mean force of hydrophobic association: dependence on solute size.
The journal of physical chemistry. B 2007;111(36):10765-74.
2007: Jorge A Vila; Myriam E Villegas; Héctor A Baldoni; Harold A Scheraga
Predicting 13Calpha chemical shifts for validation of protein structures.
Journal of biomolecular NMR 2007;38(3):221-35.
2007: Jorge A Vila; Daniel R Ripoll; Harold A Scheraga
Use of 13Calpha chemical shifts in protein structure determination.
The journal of physical chemistry. B 2007;111(23):6577-85.
2007: Ervin Welker; Laura Hathaway; Guoqiang Xu; Mahesh Narayan; Lovy Pradeep; Hang-Cheol Shin; Harold A Scheraga
Oxidative folding and N-terminal cyclization of onconase.
Biochemistry 2007;46(18):5485-93.
2007: Anna Jagielska; Harold A Scheraga
Influence of temperature, friction, and random forces on folding of the B-domain of staphylococcal protein A: all-atom molecular dynamics in implicit solvent.
Journal of computational chemistry 2007;28(6):1068-82.
2007: Joanna Makowska; Sylwia Rodziewicz-Motowidlo; Katarzyna Baginska; Mariusz Makowski; Jorge A Vila; Adam Liwo; Lech Chmurzynski; Harold A Scheraga
Further evidence for the absence of polyproline II stretch in the XAO peptide.
Biophysical journal 2007;92(8):2904-17.
2007: Mariusz Makowski; Emil Sobolewski; Cezary Czaplewski; Adam Liwo; Stanisław Ołdziej; Joo Hwan No; Harold A Scheraga
Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 3. Calculation and parameterization of the potentials of mean force of pairs of identical hydrophobic side chains.
The journal of physical chemistry. B 2007;111(11):2925-31.
2007: Mariusz Makowski; Adam Liwo; Katarzyna Maksimiak; Joanna Makowska; Harold A Scheraga
Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 2. Tests with simple spherical systems.
The journal of physical chemistry. B 2007;111(11):2917-24.
2007: Mariusz Makowski; Adam Liwo; Harold A Scheraga
Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 1. Approximate expression for the free energy of hydrophobic association based on a Gaussian-overlap model.
The journal of physical chemistry. B 2007;111(11):2910-6.
2007: Myriam E Villegas; Jorge A Vila; Harold A Scheraga
Effects of side-chain orientation on the 13C chemical shifts of antiparallel beta-sheet model peptides.
Journal of biomolecular NMR 2007;37(2):137-46.
2007: Ana V Rojas; Adam Liwo; Harold A Scheraga
Molecular dynamics with the United-residue force field: ab initio folding simulations of multichain proteins.
The journal of physical chemistry. B 2007;111(1):293-309.
2007: Adam Liwo; Mey Khalili; Cezary Czaplewski; Sebastian Kalinowski; Staniłsaw Ołdziej; Katarzyna Wachucik; Harold A Scheraga
Modification and optimization of the united-residue (UNRES) potential energy function for canonical simulations. I. Temperature dependence of the effective energy function and tests of the optimization method with single training proteins.
The journal of physical chemistry. B 2007;111(1):260-85.
2007: Masha Y Niv; Daniel R Ripoll; Jorge A Vila; Adam Liwo; Eva Scheuring Vanamee; Aneel K Aggarwal; HAREL WEINSTEIN; Harold A Scheraga
Topology of Type II REases revisited; structural classes and the common conserved core.
Nucleic acids research 2007;35(7):2227-37.
2007: Harold A Scheraga; Mey Khalili; Adam Liwo
Protein-folding dynamics: overview of molecular simulation techniques.
Annual review of physical chemistry 2007;58():57-83.
2006: Franciszek Rakowski; Pawel Grochowski; Bogdan Lesyng; Adam Liwo; Harold A Scheraga
Implementation of a symplectic multiple-time-step molecular dynamics algorithm, based on the united-residue mesoscopic potential energy function.
The Journal of chemical physics 2006;125(20):204107.
2006: Lovy Pradeep; Hang-Cheol Shin; Harold A Scheraga
Correlation of folding kinetics with the number and isomerization states of prolines in three homologous proteins of the RNase family.
FEBS letters 2006;580(21):5029-32.
2006: H Jane Dyson; Peter Wright; Harold A Scheraga
The role of hydrophobic interactions in initiation and propagation of protein folding.
Proceedings of the National Academy of Sciences of the United States of America 2006;103(35):13057-61.
2006: Yelena A Arnautova; Anna Jagielska; Harold A Scheraga
A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
The journal of physical chemistry. B 2006;110(10):5025-44.
2006: Joanna Makowska; Katarzyna Bagiñska; Mariusz Makowski; Anna Jagielska; Adam Liwo; Franciszek Kasprzykowski; Lech Chmurzyñski; Harold A Scheraga
Assessment of two theoretical methods to estimate potentiometric titration curves of peptides: comparison with experiment.
The journal of physical chemistry. B 2006;110(9):4451-8.
2006: Joanna Makowska; Sylwia Rodziewicz-Motowidło; Katarzyna Bagińska; Jorge A Vila; Adam Liwo; Lech Chmurzyński; Harold A Scheraga
Polyproline II conformation is one of many local conformational states and is not an overall conformation of unfolded peptides and proteins.
Proceedings of the National Academy of Sciences of the United States of America 2006;103(6):1744-9.
2006: Guoqiang Xu; Mahesh Narayan; Igor Kurinov; Daniel R Ripoll; Ervin Welker; Mey Khalili; Steven E Ealick; Harold A Scheraga
A localized specific interaction alters the unfolding pathways of structural homologues.
Journal of the American Chemical Society 2006;128(4):1204-13.
2006: Vlad Zabrouskov; Xuemei Han; Ervin Welker; Huili Zhai; Cheng Lin; Klaas J van Wijk; Harold A Scheraga; Fred W McLafferty
Stepwise deamidation of ribonuclease A at five sites determined by top down mass spectrometry.
Biochemistry 2006;45(3):987-92.
2006: Mey Khalili; Adam Liwo; Harold A Scheraga
Kinetic studies of folding of the B-domain of staphylococcal protein A with molecular dynamics and a united-residue (UNRES) model of polypeptide chains.
Journal of molecular biology 2006;355(3):536-47.
2005: Marian Nanias; Maurizio Chinchio; Stanisław Ołdziej; Cezary Czaplewski; Harold A Scheraga
Protein structure prediction with the UNRES force-field using Replica-Exchange Monte Carlo-with-Minimization; Comparison with MCM, CSA, and CFMC.
Journal of computational chemistry 2005;26(14):1472-86.
2005: Graeme M Day; W D Samuel Motherwell; Herman L Ammon; S X M Boerrigter; Raffaele Guido Della Valle; Elisabetta Venuti; Alexander Dzyabchenko; Jack D Dunitz; Bernd Schweizer; Bouke P Van Eijck; P Erk; Julio C Facelli; V E Bazterra; Marta B Ferraro; Detlef W M Hofmann; Frank J J Leusen; C Liang; C C Pantelides; Panagiotis G Karamertzanis; Sarah L Price; T C Lewis; Harriott Nowell; A Torrisi; Harold A Scheraga; Y A Arnautova; Martin U Schmidt; Paul Verwer
A third blind test of crystal structure prediction.
Acta crystallographica. Section B, Structural science 2005;61(Pt 5):511-27.
2005: Jorge A Vila; Daniel R Ripoll; Yelena A Arnautova; Yury N Vorobjev; Harold A Scheraga
Coupling between conformation and proton binding in proteins.
Proteins 2005;61(1):56-68.
2005: Mey Khalili; Adam Liwo; Anna Jagielska; Harold A Scheraga
Molecular dynamics with the united-residue model of polypeptide chains. II. Langevin and Berendsen-bath dynamics and tests on model alpha-helical systems.
The journal of physical chemistry. B 2005;109(28):13798-810.
2005: Mey Khalili; Adam Liwo; Franciszek Rakowski; Pawel Grochowski; Harold A Scheraga
Molecular dynamics with the united-residue model of polypeptide chains. I. Lagrange equations of motion and tests of numerical stability in the microcanonical mode.
The journal of physical chemistry. B 2005;109(28):13785-97.
2005: Guoqiang Xu; Mahesh Narayan; Harold A Scheraga
The oxidative folding rate of bovine pancreatic ribonuclease is enhanced by a covalently attached oligosaccharide.
Biochemistry 2005;44(28):9817-23.
2005: V Cerovský; Harold A Scheraga
Combined solid-phase/solution synthesis of large ribonuclease A C-terminal peptides containing a non-natural proline analog.
The journal of peptide research : official journal of the American Peptide Society 2005;65(6):518-28.
2005: S Ołdziej; Cezary Czaplewski; Adam Liwo; Maurizio Chinchio; Marian Nanias; Jorge A Vila; Mey Khalili; Yelena A Arnautova; Anna Jagielska; Mariusz Makowski; H D Schafroth; R Kaźmierkiewicz; Daniel R Ripoll; Jaroslaw Pillardy; Jeffrey A Saunders; Y K Kang; KD Gibson; Harold A Scheraga
Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: assessment in two blind tests.
Proceedings of the National Academy of Sciences of the United States of America 2005;102(21):7547-52.
2005: Daniel R Ripoll; Jorge A Vila; Harold A Scheraga
On the orientation of the backbone dipoles in native folds.
Proceedings of the National Academy of Sciences of the United States of America 2005;102(21):7559-64.
2005: Cezary Czaplewski; Adam Liwo; Daniel R Ripoll; Harold A Scheraga
Molecular origin of anticooperativity in hydrophobic association.
The journal of physical chemistry. B 2005;109(16):8108-19.
2005: Adam Liwo; Mey Khalili; Harold A Scheraga
Ab initio simulations of protein-folding pathways by molecular dynamics with the united-residue model of polypeptide chains.
Proceedings of the National Academy of Sciences of the United States of America 2005;102(7):2362-7.
2005: H J Leung; Guoqiang Xu; Mahesh Narayan; Harold A Scheraga
Impact of an easily reducible disulfide bond on the oxidative folding rate of multi-disulfide-containing proteins.
The journal of peptide research : official journal of the American Peptide Society 2005;65(1):47-54.
2005: Joanna Makowska; Katarzyna Bagińska; Franciszek Kasprzykowski; Jorge A Vila; Anna Jagielska; Adam Liwo; Lech Chmurzyński; Harold A Scheraga
Interplay of charge distribution and conformation in peptides: comparison of theory and experiment.
Biopolymers 2005;80(2-3):214-24.
2004: Ervin Welker; Kosuke Maki; M C Ramachandra Shastry; Darmawi Juminaga; Rajiv Bhat; Harold A Scheraga; Heinrich Roder
Ultrarapid mixing experiments shed new light on the characteristics of the initial conformational ensemble during the folding of ribonuclease A.
Proceedings of the National Academy of Sciences of the United States of America 2004;101(51):17681-6.
2004: Harold A Scheraga
The thrombin-fibrinogen interaction.
Biophysical chemistry 2004;112(2-3):117-30.
2004: Robert F Gahl; Mahesh Narayan; Guoqiang Xu; Harold A Scheraga
Trimethylamine-N-oxide modulates the reductive unfolding of onconase.
Biochemical and biophysical research communications 2004;325(3):707-10.
2004: Jorge A Vila; Héctor A Baldoni; Harold A Scheraga
Position dependence of the 13C chemical shifts of alpha-helical model peptides. Fingerprint of the 20 naturally occurring amino acids.
Protein science : a publication of the Protein Society 2004;13(11):2939-48.
2004: Jack D Dunitz; Harold A Scheraga
Exercises in prognostication: crystal structures and protein folding.
Proceedings of the National Academy of Sciences of the United States of America 2004;101(40):14309-11.
2004: Seung-Hwan Jang; Dong-Ku Kang; Soo-Ik Chang; Harold A Scheraga; Hang-Cheol Shin
High level production of bovine angiogenin in E. coli by an efficient refolding procedure.
Biotechnology letters 2004;26(19):1501-4.
2004: Mey Khalili; Jeffrey A Saunders; Adam Liwo; Stanislaw Ołdziej; Harold A Scheraga
A united residue force-field for calcium-protein interactions.
Protein science : a publication of the Protein Society 2004;13(10):2725-35.
2004: Jorge A Vila; Héctor A Baldoni; Daniel R Ripoll; Harold A Scheraga
Fast and accurate computation of the 13C chemical shifts for an alanine-rich peptide.
Proteins 2004;57(1):87-98.
2004: Harold A Scheraga; Adam Liwo; Stanislaw Oldziej; Cezary Czaplewski; Jaroslaw Pillardy; Daniel R Ripoll; Jorge A Vila; Rajmund Kazmierkiewicz; Jeffrey A Saunders; Yelena A Arnautova; Anna Jagielska; Maurizio Chinchio; Marian Nanias
The protein folding problem: global optimization of the force fields.
Frontiers in bioscience : a journal and virtual library 2004;9():3296-323.
2004: Ariel Fernández; Kristina Rogale; Ridgway Scott; Harold A Scheraga
Inhibitor design by wrapping packing defects in HIV-1 proteins.
Proceedings of the National Academy of Sciences of the United States of America 2004;101(32):11640-5.
2004: Daniel R Ripoll; Jorge A Vila; Harold A Scheraga
Folding of the villin headpiece subdomain from random structures. Analysis of the charge distribution as a function of pH.
Journal of molecular biology 2004;339(4):915-25.
2004: Yuichi Kamikubo; Roberto N De Guzman; Gerard Kroon; Scott A Curriden; Jaap G Neels; Michael J Churchill; Philip Dawson; Stanisław Ołdziej; Anna Jagielska; Harold A Scheraga; David J Loskutoff; H Jane Dyson
Disulfide bonding arrangements in active forms of the somatomedin B domain of human vitronectin.
Biochemistry 2004;43(21):6519-34.
2004: Mahesh Narayan; Guoqiang Xu; Daniel R Ripoll; Huili Zhai; Kathrin Breuker; Celestine Wanjalla; Howard J Leung; Amiel Navon; Ervin Welker; Fred W McLafferty; Harold A Scheraga
Dissimilarity in the reductive unfolding pathways of two ribonuclease homologues.
Journal of molecular biology 2004;338(4):795-809.
2004: Guoqiang Xu; Huili Zhai; Mahesh Narayan; Fred W McLafferty; Harold A Scheraga
Simultaneous characterization of the reductive unfolding pathways of RNase B isoforms by top-down mass spectrometry.
Chemistry & biology 2004;11(4):517-24.
2004: Alexander Dzyabchenko; Harold A Scheraga
Model for the crystal packing and conformational changes of biphenyl in incommensurate phase transitions.
Acta crystallographica. Section B, Structural science 2004;60(Pt 2):228-37.
2004: Ervin Welker; Laura Hathaway; Harold A Scheraga
A new method for rapid characterization of the folding pathways of multidisulfide-containing proteins.
Journal of the American Chemical Society 2004;126(12):3720-1.
2004: Guoqiang Xu; Mahesh Narayan; Ervin Welker; Harold A Scheraga
Characterization of the fast-forming intermediate, des [30-75], in the reductive unfolding of onconase.
Biochemistry 2004;43(11):3246-54.
2004: Jorge A Vila; Héctor A Baldoni; Daniel R Ripoll; Avijit Ghosh; Harold A Scheraga
Polyproline II helix conformation in a proline-rich environment: a theoretical study.
Biophysical journal 2004;86(2):731-42.
2004: Cezary Czaplewski; Stanislaw Oldziej; Adam Liwo; Harold A Scheraga
Prediction of the structures of proteins with the UNRES force field, including dynamic formation and breaking of disulfide bonds.
Protein engineering, design & selection : PEDS 2004;17(1):29-36.
2003: Mahesh Narayan; Guoqiang Xu; Suzanne K Schultz; Harold A Scheraga
Assessing the magnitude of folding forces along the oxidative folding pathway of multi-disulfide-containing proteins.
Journal of the American Chemical Society 2003;125(52):16184-5.
2003: Jorge A Vila; Daniel R Ripoll; Harold A Scheraga
Atomically detailed folding simulation of the B domain of staphylococcal protein A from random structures.
Proceedings of the National Academy of Sciences of the United States of America 2003;100(25):14812-6.
2003: Guoqiang Xu; Mahesh Narayan; Ervin Welker; Harold A Scheraga
A novel method to determine thermal transition curves of disulfide-containing proteins and their structured folding intermediates.
Biochemical and biophysical research communications 2003;311(2):514-7.
2003: Hang-Cheol Shin; Mahesh Narayan; Myeong-Cheol Song; Harold A Scheraga
Role of the [65-72] disulfide bond in oxidative folding of bovine pancreatic ribonuclease A.
Biochemistry 2003;42(39):11514-9.
2003: Mahesh Narayan; Ervin Welker; Celestine Wanjalla; Guoqiang Xu; Harold A Scheraga
Shifting the competition between the intramolecular Reshuffling reaction and the direct oxidation reaction during the oxidative folding of kinetically trapped disulfide-insecure intermediates.
Biochemistry 2003;42(36):10783-9.
2003: Cezary Czaplewski; Sylwia Rodziewicz-Motowidło; Magdalena Dabal; Adam Liwo; Daniel R Ripoll; Harold A Scheraga
Molecular simulation study of cooperativity in hydrophobic association: clusters of four hydrophobic particles.
Biophysical chemistry 2003;105(2-3):339-59.
2003: Mahesh Narayan; Ervin Welker; Harold A Scheraga
Characterizing the unstructured intermediates in oxidative folding.
Biochemistry 2003;42(23):6947-55.
2003: Jorge A Vila; Héctor A Baldoni; Daniel R Ripoll; Harold A Scheraga
Unblocked statistical-coil tetrapeptides in aqueous solution: quantum-chemical computation of the carbon-13 NMR chemical shifts.
Journal of biomolecular NMR 2003;26(2):113-30.
2003: Rajiv Bhat; William J Wedemeyer; Harold A Scheraga
Proline isomerization in bovine pancreatic ribonuclease A. 2. Folding conditions.
Biochemistry 2003;42(19):5722-8.
2003: Jeffrey A Saunders; Harold A Scheraga
Challenges in structure prediction of oligomeric proteins at the united-residue level: searching the multiple-chain energy landscape with CSA and CFMC.
Biopolymers 2003;68(3):318-32.
2003: Jeffrey A Saunders; Harold A Scheraga
Ab initio structure prediction of two alpha-helical oligomers with a multiple-chain united-residue force field and global search.
Biopolymers 2003;68(3):300-17.
2003: V Cerovský; Ervin Welker; Harold A Scheraga
A convenient incorporation of conformationally constrained 5,5-dimethylproline into the ribonuclease A 89-124 sequence by condensation of synthetic peptide fragments.
The journal of peptide research : official journal of the American Peptide Society 2003;61(3):140-51.
2003: Mahesh Narayan; Ervin Welker; Harold A Scheraga
Native conformational tendencies in unfolded polypeptides: development of a novel method to assess native conformational tendencies in the reduced forms of multiple disulfide-bonded proteins.
Journal of the American Chemical Society 2003;125(8):2036-7.
2003: Marian Nanias; Maurizio Chinchio; Jaroslaw Pillardy; Daniel R Ripoll; Harold A Scheraga
Packing helices in proteins by global optimization of a potential energy function.
Proceedings of the National Academy of Sciences of the United States of America 2003;100(4):1706-10.
2003: Ariel Fernández; Harold A Scheraga
Insufficiently dehydrated hydrogen bonds as determinants of protein interactions.
Proceedings of the National Academy of Sciences of the United States of America 2003;100(1):113-8.
2003: Rajmund Kaźmierkiewicz; Adam Liwo; Harold A Scheraga
Addition of side chains to a known backbone with defined side-chain centroids.
Biophysical chemistry 2003;100(1-3):261-80.
2002: Robert P Carty; Matthew R Pincus; Harold A Scheraga
Interactions that favor the native over the non-native disulfide bond among residues 58-72 in the oxidative folding of bovine pancreatic ribonuclease A.
Biochemistry 2002;41(50):14815-9.
2002: William J Wedemeyer; Ervin Welker; Harold A Scheraga
Proline cis-trans isomerization and protein folding.
Biochemistry 2002;41(50):14637-44.
2002: Harold A Scheraga; Jorge A Vila; Daniel R Ripoll
Helix-coil transitions re-visited.
Biophysical chemistry 2002;101-102():255-65.
2002: Ami Navon; Varda Ittah; Harold A Scheraga; Elisha Haas
Formation of the hydrophobic core of ribonuclease A through sequential coordinated conformational transitions.
Biochemistry 2002;41(48):14225-31.
2002: Jorge A Vila; Daniel R Ripoll; Héctor A Baldoni; Harold A Scheraga
Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: a theoretical study.
Journal of biomolecular NMR 2002;24(3):245-62.
2002: Ervin Welker; Lynne D Raymond; Harold A Scheraga; Byron Caughey
Intramolecular versus intermolecular disulfide bonds in prion proteins.
The Journal of biological chemistry 2002;277(36):33477-81.
2002: Avijit Ghosh; Ron Elber; Harold A Scheraga
An atomically detailed study of the folding pathways of protein A with the stochastic difference equation.
Proceedings of the National Academy of Sciences of the United States of America 2002;99(16):10394-8.
2002: W D Samuel Motherwell; Herman L Ammon; Jack D Dunitz; Alexander Dzyabchenko; Peter Erk; Angelo Gavezzotti; Detlef W M Hofmann; Frank J J Leusen; Jos Lommerse; Wijnand T M Mooij; Sarah L Price; Harold A Scheraga; Bernd Schweizer; Martin U Schmidt; Bouke P Van Eijck; Paul Verwer; Donald E Williams
Crystal structure prediction of small organic molecules: a second blind test.
Acta crystallographica. Section B, Structural science 2002;58(Pt 4):647-61.
2002: Hang-Cheol Shin; Myeong-Cheol Song; Harold A Scheraga
Effect of protein disulfide isomerase on the rate-determining steps of the folding of bovine pancreatic ribonuclease A.
FEBS letters 2002;521(1-3):77-80.
2002: Brian Patrick English; Ervin Welker; Mahesh Narayan; Harold A Scheraga
Development of a novel method to populate native disulfide-bonded intermediates for structural characterization of proteins: implications for the mechanism of oxidative folding of RNase A.
Journal of the American Chemical Society 2002;124(18):4995-9.
2002: Rajmund Kaźmierkiewicz; Adam Liwo; Harold A Scheraga
Energy-based reconstruction of a protein backbone from its alpha-carbon trace by a Monte-Carlo method.
Journal of computational chemistry 2002;23(7):715-23.
2002: Adam Liwo; Piotr Arłukowicz; Cezary Czaplewski; Stanislaw Ołdziej; Jaroslaw Pillardy; Harold A Scheraga
A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: application to the UNRES force field.
Proceedings of the National Academy of Sciences of the United States of America 2002;99(4):1937-42.
2002: William J Wedemeyer; Xiaobing Xu; Ervin Welker; Harold A Scheraga
Conformational propensities of protein folding intermediates: distribution of species in the 1S, 2S, and 3S ensembles of the [C40A,C95A] mutant of bovine pancreatic ribonuclease A.
Biochemistry 2002;41(5):1483-91.
2002: Harold A Scheraga; Jaroslaw Pillardy; Adam Liwo; Jooyoung Lee; Cezary Czaplewski; Daniel R Ripoll; William J Wedemeyer; Yelena A Arnautova
Evolution of physics-based methodology for exploring the conformational energy landscape of proteins.
Journal of computational chemistry 2002;23(1):28-34.
2002: Jeffrey A Saunders; KD Gibson; Harold A Scheraga
Ab initio folding of multiple-chain proteins.
Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing 2002;():601-12.
2002: Lawrence K Low; Hang-Cheol Shin; Harold A Scheraga
Oxidative folding of bovine pancreatic ribonuclease A: insight into the overall catalysis of the refolding pathway by phosphate.
Journal of protein chemistry 2002;21(1):19-27.
2001: K Saito; Ervin Welker; Harold A Scheraga
Folding of a disulfide-bonded protein species with free thiol(s): competition between conformational folding and disulfide reshuffling in an intermediate of bovine pancreatic ribonuclease A.
Biochemistry 2001;40(49):15002-8.
2001: Jaroslaw Pillardy; Yelena A Arnautova; Cezary Czaplewski; KD Gibson; Harold A Scheraga
Conformation-family Monte Carlo: a new method for crystal structure prediction.
Proceedings of the National Academy of Sciences of the United States of America 2001;98(22):12351-6.
2001: Ervin Welker; William J Wedemeyer; Mahesh Narayan; Harold A Scheraga
Coupling of conformational folding and disulfide-bond reactions in oxidative folding of proteins.
Biochemistry 2001;40(31):9059-64.
2001: A Cao; Ervin Welker; Harold A Scheraga
Effect of mutation of proline 93 on redox unfolding/folding of bovine pancreatic ribonuclease A.
Biochemistry 2001;40(29):8536-41.
2001: Ervin Welker; William J Wedemeyer; Harold A Scheraga
A role for intermolecular disulfide bonds in prion diseases?
Proceedings of the National Academy of Sciences of the United States of America 2001;98(8):4334-6.
2001: Jorge A Vila; Daniel R Ripoll; Harold A Scheraga
Influence of lysine content and pH on the stability of alanine-based copolypeptides.
Biopolymers 2001;58(3):235-46.
2001: Jaroslaw Pillardy; Cezary Czaplewski; Adam Liwo; Jooyoung Lee; Daniel R Ripoll; R Kaźmierkiewicz; Stanislaw Oldziej; William J Wedemeyer; KD Gibson; Yelena A Arnautova; J Saunders; Y J Ye; Harold A Scheraga
Recent improvements in prediction of protein structure by global optimization of a potential energy function.
Proceedings of the National Academy of Sciences of the United States of America 2001;98(5):2329-33.
2001: Ervin Welker; Mahesh Narayan; William J Wedemeyer; Harold A Scheraga
Structural determinants of oxidative folding in proteins.
Proceedings of the National Academy of Sciences of the United States of America 2001;98(5):2312-6.
2001: Ami Navon; Varda Ittah; P Landsman; Harold A Scheraga; Elisha Haas
Distributions of intramolecular distances in the reduced and denatured states of bovine pancreatic ribonuclease A. Folding initiation structures in the C-terminal portions of the reduced protein.
Biochemistry 2001;40(1):105-18.
2001: Ami Navon; Varda Ittah; J H Laity; Harold A Scheraga; Elisha Haas; E E Gussakovsky
Local and long-range interactions in the thermal unfolding transition of bovine pancreatic ribonuclease A.
Biochemistry 2001;40(1):93-104.
2001: Harold A Scheraga; William J Wedemeyer; Ervin Welker
Bovine pancreatic ribonuclease A: oxidative and conformational folding studies.
Methods in enzymology 2001;341():189-221.
2000: Jorge A Vila; Daniel R Ripoll; Harold A Scheraga
Physical reasons for the unusual alpha-helix stabilization afforded by charged or neutral polar residues in alanine-rich peptides.
Proceedings of the National Academy of Sciences of the United States of America 2000;97(24):13075-9.
2000: Mahesh Narayan; Ervin Welker; William J Wedemeyer; Harold A Scheraga
Oxidative folding of proteins.
Accounts of chemical research 2000;33(11):805-12.
2000: Hang-Cheol Shin; Harold A Scheraga
Catalysis of the oxidative folding of bovine pancreatic ribonuclease A by protein disulfide isomerase.
Journal of molecular biology 2000;300(4):995-1003.
2000: Cezary Czaplewski; S Rodziewicz-Motowidło; Adam Liwo; Daniel R Ripoll; R J Wawak; Harold A Scheraga
Molecular simulation study of cooperativity in hydrophobic association.
Protein science : a publication of the Protein Society 2000;9(6):1235-45.
2000: L K Low; Hang-Cheol Shin; Mahesh Narayan; William J Wedemeyer; Harold A Scheraga
Acceleration of oxidative folding of bovine pancreatic ribonuclease A by anion-induced stabilization and formation of structured native-like intermediates.
FEBS letters 2000;472(1):67-72.
2000: William J Wedemeyer; Ervin Welker; Mahesh Narayan; Harold A Scheraga
Disulfide bonds and protein folding.
Biochemistry 2000;39(15):4207-16.
2000: Myeong-Cheol Song; Harold A Scheraga
Formation of native structure by intermolecular thiol-disulfide exchange reactions without oxidants in the folding of bovine pancreatic ribonuclease A.
FEBS letters 2000;471(2-3):177-81.
2000: Y Xiong; D Juminaga; G V T Swapna; WJ Wedemeyer; Harold A Scheraga; Gaetano T Montelione
Solution NMR evidence for a cis Tyr-Ala peptide group in the structure of [Pro93Ala] bovine pancreatic ribonuclease A.
Protein science : a publication of the Protein Society 2000;9(2):421-6.
1999: J H Laity; G T Montelione; Harold A Scheraga
Comparison of local and global stability of an analogue of a disulfide-folding intermediate with those of the wild-type protein in bovine pancreatic ribonuclease A: identification of specific regions of stable structure along the oxidative folding pathway.
Biochemistry 1999;38(50):16432-42.
1999: Ervin Welker; Mahesh Narayan; M J Volles; Harold A Scheraga
Two new structured intermediates in the oxidative folding of RNase A.
FEBS letters 1999;460(3):477-9.
1999: Daniel R Ripoll; Jorge A Vila; Myriam E Villegas; Harold A Scheraga
On the pH-conformational dependence of the unblocked SYPYD peptide.
Journal of molecular biology 1999;292(2):431-40.
1999: Hang-Cheol Shin; Harold A Scheraga
Effect of protein disulfide isomerase on the regeneration of bovine ribonuclease A with dithiothreitol.
FEBS letters 1999;456(1):143-5.
1999: M J Volles; X Xu; Harold A Scheraga
Distribution of disulfide bonds in the two-disulfide intermediates in the regeneration of bovine pancreatic ribonuclease A: further insights into the folding process.
Biochemistry 1999;38(22):7284-93.
1999: Adam Liwo; Jooyoung Lee; Daniel R Ripoll; Jaroslaw Pillardy; Harold A Scheraga
Protein structure prediction by global optimization of a potential energy function.
Proceedings of the National Academy of Sciences of the United States of America 1999;96(10):5482-5.
1999: M Iwaoka; WJ Wedemeyer; Harold A Scheraga
Conformational unfolding studies of three-disulfide mutants of bovine pancreatic ribonuclease A and the coupling of proline isomerization to disulfide redox reactions.
Biochemistry 1999;38(9):2805-15.
1999: Jooyoung Lee; Adam Liwo; Harold A Scheraga
Energy-based de novo protein folding by conformational space annealing and an off-lattice united-residue force field: application to the 10-55 fragment of staphylococcal protein A and to apo calbindin D9K.
Proceedings of the National Academy of Sciences of the United States of America 1999;96(5):2025-30.
1999: Ervin Welker; Harold A Scheraga
Use of benzyl mercaptan for direct preparation of long polypeptide benzylthio esters as substrates of subtiligase.
Biochemical and biophysical research communications 1999;254(1):147-51.
1999: Jooyoung Lee; Adam Liwo; Daniel R Ripoll; Jaroslaw Pillardy; Harold A Scheraga
Calculation of protein conformation by global optimization of a potential energy function.
Proteins 1999;Suppl 3():204-8.
1999: M C Maurer; JY Trosset; CC Lester; E E DiBella; Harold A Scheraga
New general approach for determining the solution structure of a ligand bound weakly to a receptor: structure of a fibrinogen Aalpha-like peptide bound to thrombin (S195A) obtained using NOE distance constraints and an ECEPP/3 flexible docking program.
Proteins 1999;34(1):29-48.
1998: Jorge A Vila; Daniel R Ripoll; Myriam E Villegas; Y N Vorobjev; Harold A Scheraga
Role of hydrophobicity and solvent-mediated charge-charge interactions in stabilizing alpha-helices.
Biophysical journal 1998;75(6):2637-46.
1998: Harold A Scheraga
Theory of hydrophobic interactions.
Journal of biomolecular structure & dynamics 1998;16(2):447-60.
1998: D Juminaga; WJ Wedemeyer; Harold A Scheraga
Proline isomerization in bovine pancreatic ribonuclease A. 1. Unfolding conditions.
Biochemistry 1998;37(33):11614-20.
1998: Daniel R Ripoll; Adam Liwo; Harold A Scheraga
New developments of the electrostatically driven Monte Carlo method: test on the membrane-bound portion of melittin.
Biopolymers 1998;46(2):117-26.
1998: JY Trosset; Harold A Scheraga
Reaching the global minimum in docking simulations: a Monte Carlo energy minimization approach using Bezier splines.
Proceedings of the National Academy of Sciences of the United States of America 1998;95(14):8011-5.
1998: X Xu; Harold A Scheraga
Kinetic folding pathway of a three-disulfide mutant of bovine pancreatic ribonuclease A missing the [40-95] disulfide bond.
Biochemistry 1998;37(20):7561-71.
1998: M C Maurer; J L Peng; S S An; JY Trosset; A Henschen-Edman; Harold A Scheraga
Structural examination of the influence of phosphorylation on the binding of fibrinopeptide A to bovine thrombin.
Biochemistry 1998;37(17):5888-902.
1998: W A Houry; J Michael Sauder; Heinrich Roder; Harold A Scheraga
Definition of amide protection factors for early kinetic intermediates in protein folding.
Proceedings of the National Academy of Sciences of the United States of America 1998;95(8):4299-302.
1998: M H Hao; Harold A Scheraga
Molecular mechanisms for cooperative folding of proteins.
Journal of molecular biology 1998;277(4):973-83.
1998: E E DiBella; Harold A Scheraga
Thrombin specificity: further evidence for the importance of the beta-insertion loop and Trp96. Implications of the hydrophobic interaction between Trp96 and Pro60B Pro60C for the activity of thrombin.
Journal of protein chemistry 1998;17(3):197-208.
1998: M Iwaoka; D Juminaga; Harold A Scheraga
Regeneration of three-disulfide mutants of bovine pancreatic ribonuclease A missing the 65-72 disulfide bond: characterization of a minor folding pathway of ribonuclease A and kinetic roles of Cys65 and Cys72.
Biochemistry 1998;37(13):4490-501.
1998: DM Rothwarf; Y J Li; Harold A Scheraga
Regeneration of bovine pancreatic ribonuclease A: detailed kinetic analysis of two independent folding pathways.
Biochemistry 1998;37(11):3767-76.
1998: DM Rothwarf; Y J Li; Harold A Scheraga
Regeneration of bovine pancreatic ribonuclease A: identification of two nativelike three-disulfide intermediates involved in separate pathways.
Biochemistry 1998;37(11):3760-6.
1998: T W Thannhauser; R W Sherwood; Harold A Scheraga
Determination of the cysteine and cystine content of proteins by amino acid analysis: application to the characterization of disulfide-coupled folding intermediates.
Journal of protein chemistry 1998;17(1):37-43.
1997: CC Lester; X Xu; JH Laity; S Shimotakahara; Harold A Scheraga
Regeneration studies of an analog of ribonuclease A missing disulfide bonds 65-72 and 40-95.
Biochemistry 1997;36(42):13068-76.
1997: JH Laity; CC Lester; S Shimotakahara; DE Zimmerman; Gaetano T Montelione; Harold A Scheraga
Structural characterization of an analog of the major rate-determining disulfide folding intermediate of bovine pancreatic ribonuclease A.
Biochemistry 1997;36(42):12683-99.
1997: D Juminaga; WJ Wedemeyer; R Garduño-Júarez; M A McDonald; Harold A Scheraga
Tyrosyl interactions in the folding and unfolding of bovine pancreatic ribonuclease A: a study of tyrosine-to-phenylalanine mutants.
Biochemistry 1997;36(33):10131-45.
1997: S Shimotakahara; C B Rios; JH Laity; DE Zimmerman; Harold A Scheraga; Gaetano T Montelione
NMR structural analysis of an analog of an intermediate formed in the rate-determining step of one pathway in the oxidative folding of bovine pancreatic ribonuclease A: automated analysis of 1H, 13C, and 15N resonance assignments for wild-type and [C65S, C72S] mutant forms.
Biochemistry 1997;36(23):6915-29.
1997: WJ Wedemeyer; R W Ashton; Harold A Scheraga
Kinetics of competitive binding with application to thrombin complexes.
Analytical biochemistry 1997;248(1):130-40.
1997: T W Thannhauser; DM Rothwarf; Harold A Scheraga
Kinetic studies of the regeneration of recombinant hirudin variant 1 with oxidized and reduced dithiothreitol.
Biochemistry 1997;36(8):2154-65.
1996: Daniel R Ripoll; Y N Vorobjev; Adam Liwo; Jorge A Vila; Harold A Scheraga
Coupling between folding and ionization equilibria: effects of pH on the conformational preferences of polypeptides.
Journal of molecular biology 1996;264(4):770-83.
1996: D M Rothwarf; Harold A Scheraga
Role of non-native aromatic and hydrophobic interactions in the folding of hen egg white lysozyme.
Biochemistry 1996;35(43):13797-807.
1996: R A Sendak; D M Rothwarf; WJ Wedemeyer; W A Houry; Harold A Scheraga
Kinetic and thermodynamic studies of the folding/unfolding of a tryptophan-containing mutant of ribonuclease A.
Biochemistry 1996;35(39):12978-92.
1996: W A Houry; Harold A Scheraga
Structure of a hydrophobically collapsed intermediate on the conformational folding pathway of ribonuclease A probed by hydrogen-deuterium exchange.
Biochemistry 1996;35(36):11734-46.
1996: W A Houry; Harold A Scheraga
Nature of the unfolded state of ribonuclease A: effect of cis-trans X-Pro peptide bond isomerization.
Biochemistry 1996;35(36):11719-33.
1996: A A Rabow; Harold A Scheraga
Improved genetic algorithm for the protein folding problem by use of a Cartesian combination operator.
Protein science : a publication of the Protein Society 1996;5(9):1800-15.
1996: W A Houry; D M Rothwarf; Harold A Scheraga
Circular dichroism evidence for the presence of burst-phase intermediates on the conformational folding pathway of ribonuclease A.
Biochemistry 1996;35(31):10125-33.
1996: X Xu; D M Rothwarf; Harold A Scheraga
Nonrandom distribution of the one-disulfide intermediates in the regeneration of ribonuclease A.
Biochemistry 1996;35(20):6406-17.
1996: M H Hao; Harold A Scheraga
How optimization of potential functions affects protein folding.
Proceedings of the National Academy of Sciences of the United States of America 1996;93(10):4984-9.
1996: E E DiBella; Harold A Scheraga
The role of the insertion loop around tryptophan 148 in tthe activity of thrombin.
Biochemistry 1996;35(14):4427-33.
1996: R J Wawak; K D Gibson; Adam Liwo; Harold A Scheraga
Theoretical prediction of a crystal structure.
Proceedings of the National Academy of Sciences of the United States of America 1996;93(5):1743-6.
1996: D C Kombo; G Némethy; K D Gibson; Shalom Rackovsky; Harold A Scheraga
Computer-aided discrimination between active and inactive mutants of the N-terminal domain of the bacteriophage lambda repressor.
Journal of molecular biology 1996;256(3):517-32.
1996: R W Dodge; Harold A Scheraga
Folding and unfolding kinetics of the proline-to-alanine mutants of bovine pancreatic ribonuclease A.
Biochemistry 1996;35(5):1548-59.
1996: D C Kombo; G Némethy; K D Gibson; J B Alexander Ross; Shalom Rackovsky; Harold A Scheraga
Effects on protein structure and function of replacing tryptophan with 5-hydroxytryptophan: single-tryptophan mutants of the N-terminal domain of the bacteriophage lambda repressor.
Journal of protein chemistry 1996;15(1):77-86.
1995: D R Buckler; E Haas; Harold A Scheraga
Analysis of the structure of ribonuclease A in native and partially denatured states by time-resolved noradiative dynamic excitation energy transfer between site-specific extrinsic probes.
Biochemistry 1995;34(49):15965-78.
1995: C C Lester; B Wang; R Wu; Harold A Scheraga
Structure-function studies of mEGF: probing the type I beta-turn between residues 25 and 26.
Journal of protein chemistry 1995;14(8):753-62.
1995: M G Paterlini; G Némethy; Harold A Scheraga
The energy of formation of internal loops in triple-helical collagen polypeptides.
Biopolymers 1995;35(6):607-19.
1995: W A Houry; D M Rothwarf; Harold A Scheraga
The nature of the initial step in the conformational folding of disulphide-intact ribonuclease A.
Nature structural biology 1995;2(6):495-503.
1995: Y J Li; D M Rothwarf; Harold A Scheraga
Mechanism of reductive protein unfolding.
Nature structural biology 1995;2(6):489-94.
1995: R W Ashton; Harold A Scheraga
Preparation and characterization of anhydrothrombin.
Biochemistry 1995;34(19):6454-63.
1995: Luigi Vitagliano; G Némethy; Adriana Zagari; Harold A Scheraga
Structure of the type I collagen molecule based on conformational energy computations: the triple-stranded helix and the N-terminal telopeptide.
Journal of molecular biology 1995;247(1):69-80.
1995: J D Augspurger; V A Bindra; Harold A Scheraga; A Kuki
Helical stability of de novo designed alpha-aminoisobutyric acid-rich peptides at high temperatures.
Biochemistry 1995;34(8):2566-76.
1995: E E DiBella; M C Maurer; Harold A Scheraga
Expression and folding of recombinant bovine prethrombin-2 and its activation to thrombin.
The Journal of biological chemistry 1995;270(1):163-9.
1994: M E Denton; D M Rothwarf; Harold A Scheraga
Kinetics of folding of guanidine-denatured hen egg white lysozyme and carboxymethyl(Cys6,Cys127)-lysozyme: a stopped-flow absorbance and fluorescence study.
Biochemistry 1994;33(37):11225-36.
1994: S Talluri; D M Rothwarf; Harold A Scheraga
Structural characterization of a three-disulfide intermediate of ribonuclease A involved in both the folding and unfolding pathways.
Biochemistry 1994;33(34):10437-49.
1994: R W Dodge; J H Laity; D M Rothwarf; S Shimotakahara; Harold A Scheraga
Folding pathway of guanidine-denatured disulfide-intact wild-type and mutant bovine pancreatic ribonuclease A.
Journal of protein chemistry 1994;13(4):409-21.
1994: Adam Liwo; S Ołdziej; Jerzy Ciarkowski; Gotfryd Kupryszewski; M R Pincus; R J Wawak; Shalom Rackovsky; Harold A Scheraga
Prediction of conformation of rat galanin in the presence and absence of water with the use of Monte Carlo methods and the ECEPP/3 force field.
Journal of protein chemistry 1994;13(4):375-80.
1994: A Nayeem; Harold A Scheraga
A statistical analysis of side-chain conformations in proteins: comparison with ECEPP predictions.
Journal of protein chemistry 1994;13(3):283-96.
1994: W A Houry; D M Rothwarf; Harold A Scheraga
A very fast phase in the refolding of disulfide-intact ribonuclease A: implications for the refolding and unfolding pathways.
Biochemistry 1994;33(9):2516-30.
1994: Adam Liwo; K D Gibson; Harold A Scheraga; Paul W Brandt-Rauf; R Monaco; Matthew R Pincus
Comparison of the low energy conformations of an oncogenic and a non-oncogenic p21 protein, neither of which binds GTP or GDP.
Journal of protein chemistry 1994;13(2):237-51.
1994: Adriana Zagari; K A Palmer; K D Gibson; G Némethy; Harold A Scheraga
The effect of the l-azetidine-2-carboxylic acid residue on protein conformation. IV. Local substitutions in the collagen triple helix.
Biopolymers 1994;34(1):51-60.
1993: Adam Liwo; M R Pincus; R J Wawak; Shalom Rackovsky; Harold A Scheraga
Prediction of protein conformation on the basis of a search for compact structures: test on avian pancreatic polypeptide.
Protein science : a publication of the Protein Society 1993;2(10):1715-31.
1993: Adam Liwo; M R Pincus; R J Wawak; Shalom Rackovsky; Harold A Scheraga
Calculation of protein backbone geometry from alpha-carbon coordinates based on peptide-group dipole alignment.
Protein science : a publication of the Protein Society 1993;2(10):1697-714.
1993: M H Hao; M R Pincus; Shalom Rackovsky; Harold A Scheraga
Unfolding and refolding of the native structure of bovine pancreatic trypsin inhibitor studied by computer simulations.
Biochemistry 1993;32(37):9614-31.
1993: A A Rabow; Harold A Scheraga
Lattice neural network minimization. Application of neural network optimization for locating the global-minimum conformations of proteins.
Journal of molecular biology 1993;232(4):1157-68.
1993: Luigi Vitagliano; G Némethy; Adriana Zagari; Harold A Scheraga
Stabilization of the triple-helical structure of natural collagen by side-chain interactions.
Biochemistry 1993;32(29):7354-9.
1993: F J Moy; Y C Li; P Rauenbuehler; M E Winkler; Harold A Scheraga; Gaetano T Montelione
Solution structure of human type-alpha transforming growth factor determined by heteronuclear NMR spectroscopy and refined by energy minimization with restraints.
Biochemistry 1993;32(29):7334-53.
1993: D M Rothwarf; Harold A Scheraga
Regeneration of bovine pancreatic ribonuclease A. 4. Temperature dependence of the regeneration rate.
Biochemistry 1993;32(10):2698-703.
1993: D M Rothwarf; Harold A Scheraga
Regeneration of bovine pancreatic ribonuclease A. 3. Dependence on the nature of the redox reagent.
Biochemistry 1993;32(10):2690-7.
1993: D M Rothwarf; Harold A Scheraga
Regeneration of bovine pancreatic ribonuclease A. 2. Kinetics of regeneration.
Biochemistry 1993;32(10):2680-9.
1993: D M Rothwarf; Harold A Scheraga
Regeneration of bovine pancreatic ribonuclease A. 1. Steady-state distribution.
Biochemistry 1993;32(10):2671-9.
1993: D R Buckler; E Haas; Harold A Scheraga
C-terminal labeling of ribonuclease A with an extrinsic fluorescent probe by carboxypeptidase Y-catalyzed transpeptidation in the presence of urea.
Analytical biochemistry 1993;209(1):20-31.
1993: J H Laity; S Shimotakahara; Harold A Scheraga
Expression of wild-type and mutant bovine pancreatic ribonuclease A in Escherichia coli.
Proceedings of the National Academy of Sciences of the United States of America 1993;90(2):615-9.
1992: D M Rothwarf; Harold A Scheraga
Equilibrium and kinetic constants for the thiol-disulfide interchange reaction between glutathione and dithiothreitol.
Proceedings of the National Academy of Sciences of the United States of America 1992;89(17):7944-8.
1992: R L Williams; J Vila; G Perrot; Harold A Scheraga
Empirical solvation models in the context of conformational energy searches: application to bovine pancreatic trypsin inhibitor.
Proteins 1992;14(1):110-9.
1992: J Vila; R L Williams; J A Grant; J Wójcik; Harold A Scheraga
The intrinsic helix-forming tendency of L-alanine.
Proceedings of the National Academy of Sciences of the United States of America 1992;89(16):7821-5.
1992: M H Hao; Shalom Rackovsky; Adam Liwo; M R Pincus; Harold A Scheraga
Effects of compact volume and chain stiffness on the conformations of native proteins.
Proceedings of the National Academy of Sciences of the United States of America 1992;89(14):6614-8.
1992: Z Zheng; R W Ashton; F Ni; Harold A Scheraga
Thrombin hydrolysis of an N-terminal peptide from fibrinogen Lille: kinetic and NMR studies.
Biochemistry 1992;31(18):4426-31.
1992: Harold A Scheraga
Contribution of physical chemistry to an understanding of protein structure and function.
Protein science : a publication of the Protein Society 1992;1(5):691-3.
1992: Gaetano T Montelione; Kurt Wüthrich; A W Burgess; Edouard Nice; Gerhard Wagner; K D Gibson; Harold A Scheraga
Solution structure of murine epidermal growth factor determined by NMR spectroscopy and refined by energy minimization with restraints.
Biochemistry 1992;31(1):236-49.
1991: S A Fossey; G Némethy; K D Gibson; Harold A Scheraga
Conformational energy studies of beta-sheets of model silk fibroin peptides. I. Sheets of poly(Ala-Gly) chains.
Biopolymers 1991;31(13):1529-41.
1991: A B Shapiro; K D Gibson; Harold A Scheraga; Richard E McCarty
Fluorescence resonance energy transfer mapping of the fourth of six nucleotide-binding sites of chloroplast coupling factor 1.
The Journal of biological chemistry 1991;266(26):17276-85.
1991: John M Beals; E Haas; S Krausz; Harold A Scheraga
Conformational studies of a peptide corresponding to a region of the C-terminus of ribonuclease A: implications as a potential chain-folding initiation site.
Biochemistry 1991;30(31):7680-92.
1991: L Glasser; Harold A Scheraga
Investigation of a physical basis for conformational similarity in proteins.
Journal of protein chemistry 1991;10(3):273-85.
1991: Istvan Simon; L Glasser; Harold A Scheraga
Calculation of protein conformation as an assembly of stable overlapping segments: application to bovine pancreatic trypsin inhibitor.
Proceedings of the National Academy of Sciences of the United States of America 1991;88(9):3661-5.
1991: M E Denton; Harold A Scheraga
Spectroscopic, immunochemical, and thermodynamic properties of carboxymethyl(Cys6, Cys127)-hen egg white lysozyme.
Journal of protein chemistry 1991;10(2):213-32.
1991: D R Ripoll; M J Vásquez; Harold A Scheraga
The electrostatically driven Monte Carlo method: application to conformational analysis of decaglycine.
Biopolymers 1991;31(3):319-30.
1991: M R Witmer; C M Falcomer; M P Weiner; M S Kay; Tadhg P Begley; B Ganem; Harold A Scheraga
U-3'-BCIP: a chromogenic substrate for the detection of RNase A in recombinant DNA expression systems.
Nucleic acids research 1991;19(1):1-4.
1991: J Vila; R L Williams; M Vásquez; Harold A Scheraga
Empirical solvation models can be used to differentiate native from near-native conformations of bovine pancreatic trypsin inhibitor.
Proteins 1991;10(3):199-218.
1991: D R Ripoll; L Piela; M Vásquez; Harold A Scheraga
On the multiple-minima problem in the conformational analysis of polypeptides. V. Application of the self-consistent electrostatic field and the electrostatically driven Monte Carlo methods to bovine pancreatic trypsin inhibitor.
Proteins 1991;10(3):188-98.
1990: Francesca Walker; Edouard C Nice; Louis J Fabri; F J Moy; J F Liu; R Wu; Harold A Scheraga; Antony W Burgess
Resistance to receptor-mediated degradation of a murine epidermal growth factor analogue (EGF-Val-47) potentiates its mitogenic activity.
Biochemistry 1990;29(47):10635-40.
1990: S Talluri; Harold A Scheraga
Amide H/D exchange in the thermal transition of bovine pancreatic ribonuclease A.
Biochemical and biophysical research communications 1990;172(2):800-3.
1990: M Adler; Harold A Scheraga
Identification of a new site of conformational heterogeneity in unfolded ribonuclease A.
Journal of protein chemistry 1990;9(5):583-8.
1990: M Adler; Harold A Scheraga
Nonnative isomers of proline-93 and -114 predominate in heat-unfolded ribonuclease A.
Biochemistry 1990;29(36):8211-6.
1990: James M Chen; G Lee; Paul W Brandt-Rauf; R B Murphy; K D Gibson; Harold A Scheraga; Shalom Rackovsky; Matthew R Pincus
Conformations of the central transforming region (Ile 55-Met 67) of the p21 protein and their relationship to activation of the protein.
International journal of peptide and protein research 1990;36(3):247-54.
1990: D R Ripoll; Harold A Scheraga
On the multiple-minima problem in the conformational analysis of polypeptides. IV. Application of the electrostatically driven Monte Carlo method to the 20-residue membrane-bound portion of melittin.
Biopolymers 1990;30(1-2):165-76.
1990: K H Altmann; J Wójcik; M Vásquez; Harold A Scheraga
Helix-coil stability constants for the naturally occurring amino acids in water. XXIII. Proline parameters from random poly (hydroxybutylglutamine-co-L-proline).
Biopolymers 1990;30(1-2):107-20.
1990: Adriana Zagari; G Némethy; Harold A Scheraga
The effect of the L-azetidine-2-carboxylic acid residue on protein conformation. III. Collagen-like poly(tripeptide)s.
Biopolymers 1990;30(9-10):967-74.
1990: Adriana Zagari; G Némethy; Harold A Scheraga
The effect of the L-azetidine-2-carboxylic acid residue on protein conformation. II. Homopolymers and copolymers.
Biopolymers 1990;30(9-10):961-6.
1990: Adriana Zagari; G Némethy; Harold A Scheraga
The effect of the L-azetidine-2-carboxylic acid residue on protein conformation. I. Conformations of the residue and of dipeptides.
Biopolymers 1990;30(9-10):951-9.
1990: J A Grant; R L Williams; Harold A Scheraga
Ab initio self-consistent field and potential-dependent partial equalization of orbital electronegativity calculations of hydration properties of N-acetyl-N'-methyl-alanineamide.
Biopolymers 1990;30(9-10):929-49.
1989: F J Moy; Harold A Scheraga; J F Liu; R Wu; Gaetano T Montelione
Conformational characterization of a single-site mutant of murine epidermal growth factor (EGF) by 1H NMR provides evidence that leucine-47 is involved in the interactions with the EGF receptor.
Proceedings of the National Academy of Sciences of the United States of America 1989;86(24):9836-40.
1989: I K Roterman; M H Lambert; K D Gibson; Harold A Scheraga
A comparison of the CHARMM, AMBER and ECEPP potentials for peptides. II. Phi-psi maps for N-acetyl alanine N'-methyl amide: comparisons, contrasts and simple experimental tests.
Journal of biomolecular structure & dynamics 1989;7(3):421-53.
1989: I K Roterman; K D Gibson; Harold A Scheraga
A comparison of the CHARMM, AMBER and ECEPP potentials for peptides. I. Conformational predictions for the tandemly repeated peptide (Asn-Ala-Asn-Pro)9.
Journal of biomolecular structure & dynamics 1989;7(3):391-419.
1989: M P Weiner; Harold A Scheraga
A method for the cloning of unpurified single-stranded oligonucleotides.
Nucleic acids research 1989;17(17):7113.
1989: M P Weiner; Harold A Scheraga
A set of Macintosh computer programs for the design and analysis of synthetic genes.
Computer applications in the biosciences : CABIOS 1989;5(3):191-8.
1989: F Ni; Y Konishi; L D Bullock; M N Rivetna; Harold A Scheraga
High-resolution NMR studies of fibrinogen-like peptides in solution: structural basis for the bleeding disorder caused by a single mutation of Gly(12) to Val(12) in the A alpha chain of human fibrinogen Rouen.
Biochemistry 1989;28(7):3106-19.
1989: F Ni; Y C Meinwald; M Vásquez; Harold A Scheraga
High-resolution NMR studies of fibrinogen-like peptides in solution: structure of a thrombin-bound peptide corresponding to residues 7-16 of the A alpha chain of human fibrinogen.
Biochemistry 1989;28(7):3094-105.
1989: F Ni; Y Konishi; R B Frazier; Harold A Scheraga; Susan T Lord
High-resolution NMR studies of fibrinogen-like peptides in solution: interaction of thrombin with residues 1-23 of the A alpha chain of human fibrinogen.
Biochemistry 1989;28(7):3082-94.
1989: D R Ripoll; Harold A Scheraga
The multiple-minima problem in the conformational analysis of polypeptides. III. An electrostatically driven Monte Carlo method: tests on enkephalin.
Journal of protein chemistry 1989;8(2):263-87.
1988: P Ray; F J Moy; Gaetano T Montelione; J F Liu; S A Narang; Harold A Scheraga; R Wu
Structure-function studies of murine epidermal growth factor: expression and site-directed mutagenesis of epidermal growth factor gene.
Biochemistry 1988;27(19):7289-95.
1988: M P Weiner; T W Thannhauser; J H Laity; M E Benning; D P Lee; Harold A Scheraga
Plasmid purification using reverse-phase high performance liquid chromatography resin PRP-infinity.
Nucleic acids research 1988;16(16):8185.
1988: T Kikuchi; G Némethy; Harold A Scheraga
Prediction of probable pathways of folding in globular proteins.
Journal of protein chemistry 1988;7(4):491-507.
1988: T Kikuchi; G Némethy; Harold A Scheraga
Prediction of the packing arrangement of strands in beta-sheets of globular proteins.
Journal of protein chemistry 1988;7(4):473-90.
1988: T Kikuchi; G Némethy; Harold A Scheraga
Prediction of the location of structural domains in globular proteins.
Journal of protein chemistry 1988;7(4):427-71.
1988: P J Milburn; Harold A Scheraga
Local interactions favor the native 8-residue disulfide loop in the oxidation of a fragment corresponding to the sequence Ser-50-Met-79 derived from bovine pancreatic ribonuclease A.
Journal of protein chemistry 1988;7(4):377-98.
1988: F Ni; Harold A Scheraga; Susan T Lord
High-resolution NMR studies of fibrinogen-like peptides in solution: resonance assignments and conformational analysis of residues 1-23 of the A alpha chain of human fibrinogen.
Biochemistry 1988;27(12):4481-91.
1988: M Adler; Harold A Scheraga
Structural studies of a folding intermediate of bovine pancreatic ribonuclease A by continuous recycled flow.
Biochemistry 1988;27(7):2471-80.
1988: Z Vali; Harold A Scheraga
Localization of the binding site on fibrin for the secondary binding site of thrombin.
Biochemistry 1988;27(6):1956-63.
1988: Gaetano T Montelione; Kurt Wüthrich; Harold A Scheraga
Sequence-specific 1H NMR assignments and identification of slowly exchanging amide protons in murine epidermal growth factor.
Biochemistry 1988;27(6):2235-43.
1988: P J Milburn; Y C Meinwald; S Takahashi; T Ooi; Harold A Scheraga
Chain reversals in model peptides: studies of cystine-containing cyclic peptides. II. Effects of valyl residues and possible i-to-(i + 3) attractive ionic interactions on cyclization of [Cys1], [Cys6] hexapeptides.
International journal of peptide and protein research 1988;31(3):311-21.
1988: L Glasser; Harold A Scheraga
Calculations on crystal packing of a flexible molecule, Leu-enkephalin.
Journal of molecular biology 1988;199(3):513-24.
1988: M Vásquez; Harold A Scheraga
Variable-target-function and build-up procedures for the calculation of protein conformation. Application to bovine pancreatic trypsin inhibitor using limited simulated nuclear magnetic resonance data.
Journal of biomolecular structure & dynamics 1988;5(4):757-84.
1988: M Vásquez; Harold A Scheraga
Calculation of protein conformation by the build-up procedure. Application to bovine pancreatic trypsin inhibitor using limited simulated nuclear magnetic resonance data.
Journal of biomolecular structure & dynamics 1988;5(4):705-55.
1988: Matthew R Pincus; R B Murphy; R P Carty; J Chen; D Shah; Harold A Scheraga
Conformational analysis of possible biologically active (receptor-bound) conformations of peptides derived from cholecystokinin, cerulein and little gastrin and the opiate peptide, Met-enkephalin.
Peptides 1988;9 Suppl 1():145-52.
1987: Matthew R Pincus; Paul W Brandt-Rauf; R P Carty; J Lubowsky; M Avitable; K D Gibson; Harold A Scheraga
Conformational effects of substituting amino acids for glutamine-61 on the central transforming region of the P21 proteins.
Proceedings of the National Academy of Sciences of the United States of America 1987;84(23):8375-9.
1987: Z Li; Harold A Scheraga
Monte Carlo-minimization approach to the multiple-minima problem in protein folding.
Proceedings of the National Academy of Sciences of the United States of America 1987;84(19):6611-5.
1987: J K Swadesh; P W Mui; Harold A Scheraga
Thermodynamics of the quenching of tyrosyl fluorescence by dithiothreitol.
Biochemistry 1987;26(18):5761-9.
1987: E O Purisima; Harold A Scheraga
An approach to the multiple-minima problem in protein folding by relaxing dimensionality. Tests on enkephalin.
Journal of molecular biology 1987;196(3):697-709.
1987: Matthew R Pincus; R P Carty; J Chen; J Lubowsky; M Avitable; D Shah; Harold A Scheraga; R B Murphy
On the biologically active structures of cholecystokinin, little gastrin, and enkephalin in the gastrointestinal system.
Proceedings of the National Academy of Sciences of the United States of America 1987;84(14):4821-5.
1982: S Fitzwater; Harold A Scheraga
Combined-information protein structure refinement: Potential energy-constrained real-space method for refinement with limited diffraction data.
Proceedings of the National Academy of Sciences of the United States of America 1982;79(6):2133-7.
1981: H Meirovitch; Harold A Scheraga
Introduction of short-range restrictions in a protein-folding algorithm involving a long-range geometrical restriction and short-, medium-, and long-range interactions.
Proceedings of the National Academy of Sciences of the United States of America 1981;78(11):6584-7.
1980: Shalom Rackovsky; Harold A Scheraga
Intermolecular anti-parallel beta sheet: Comparison of predicted and observed conformations of gramicidin S.
Proceedings of the National Academy of Sciences of the United States of America 1980;77(12):6965-7.
1980: Y Isogai; G Némethy; Shalom Rackovsky; S J Leach; Harold A Scheraga
Characterization of multiple bends in proteins.
Biopolymers 1980;19(6):1183-210.