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Arieh Warshel

This is a preview profile on BiomedExperts - the first literature-based scientific social network. It brings the right researchers together and allows them to collaborate online. Collexis and Dell provide the BiomedExperts network of +1.5 Million pre-calculated profiles free of charge to researchers worldwide.

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Thermodynamics

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Computer Simulation

Phenomena

Chemicals & Drugs

Physiology

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Co-Publications
Name
12
Olsson, Mats
11
Florián, Jan
8
Goodman, Myron
8
Aqvist, Johan
8
Kato, Mitsunori
8
Sharma, Pankaz
8
Strajbl, Marek
7
Chu, Zhen
7
Rosta, Edina
6
Liu, Hanbin
6
Shurki, Avital
6
Xiang, Yun
6
Kamerlin, Shina
5
Villà-Freixa, Jordi
5
Roca, Maite

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Publications

TOP 3
Vicatos Spyridon; Roca Maite; Warshel Arieh
Effective approach for calculations of absolute stability of proteins using focused dielectric constants.
Kilshtain Alexandra Vardi; Warshel Arieh
On the origin of the catalytic power of carboxypeptidase A and other metalloenzymes.
Pisliakov Andrei V; Cao Jie; Kamerlin Shina C L; Warshel Arieh
Enzyme millisecond conformational dynamics do not catalyze the chemical step.

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All Publications

2009: Vicatos Spyridon; Roca Maite; Warshel Arieh
Effective approach for calculations of absolute stability of proteins using focused dielectric constants.
Proteins 2009;77(3):670-84.
2009: Kilshtain Alexandra Vardi; Warshel Arieh
On the origin of the catalytic power of carboxypeptidase A and other metalloenzymes.
Proteins 2009;77(3):536-50.
2009: Pisliakov Andrei V; Cao Jie; Kamerlin Shina C L; Warshel Arieh
Enzyme millisecond conformational dynamics do not catalyze the chemical step.
Proceedings of the National Academy of Sciences of the United States of America 2009;106(41):17359-64.
2009: Kamerlin Shina C L; Cao Jie; Rosta Edina; Warshel Arieh
On unjustifiably misrepresenting the EVB approach while simultaneously adopting it.
The journal of physical chemistry. B 2009;113(31):10905-15.
2009: Kamerlin Shina C L; McKenna Charles E; Goodman Myron F; Warshel A
A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases.
Biochemistry 2009;48(25):5963-71.
2009: Singh Nidhi; Warshel Arieh
Toward accurate microscopic calculation of solvation entropies: extending the restraint release approach to studies of solvation effects.
The journal of physical chemistry. B 2009;113(20):7372-82.
2009: Liu Hanbin; Shi Yemin; Chen Xiaojiang S; Warshel Arieh
Simulating the electrostatic guidance of the vectorial translocations in hexameric helicases and translocases.
Proceedings of the National Academy of Sciences of the United States of America 2009;106(18):7449-54.
2009: Kamerlin Shina C L; Haranczyk Maciej; Warshel Arieh
Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models.
Chemphyschem : a European journal of chemical physics and physical chemistry 2009;10(7):1125-34.
2009: Vardi-Kilshtain Alexandra; Roca Maite; Warshel Arieh
The empirical valence bond as an effective strategy for computer-aided enzyme design.
Biotechnology journal 2009;4(4):495-500.
2009: Roca Maite; Vardi-Kilshtain Alexandra; Warshel Arieh
Toward accurate screening in computer-aided enzyme design.
Biochemistry 2009;48(14):3046-56.
2009: Kamerlin Shina C L; Haranczyk Maciej; Warshel Arieh
Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies.
The journal of physical chemistry. B 2009;113(5):1253-72.
2008: Roca Maite; Messer Benjamin; Hilvert Donald; Warshel Arieh
On the relationship between folding and chemical landscapes in enzyme catalysis.
Proceedings of the National Academy of Sciences of the United States of America 2008;105(37):13877-82.
2008: Kamerlin Shina C L; Williams Nicholas H; Warshel Arieh
Dineopentyl phosphate hydrolysis: evidence for stepwise water attack.
The Journal of organic chemistry 2008;73(18):6960-9.
2008: Kamerlin Shina C L; Florián Jan; Warshel Arieh
Associative versus dissociative mechanisms of phosphate monoester hydrolysis: on the interpretation of activation entropies.
Chemphyschem : a European journal of chemical physics and physical chemistry 2008;9(12):1767-73.
2008: Haranczyk Maciej; Gutowski Maciej; Warshel Arieh
Solvation free energies of molecules. The most stable anionic tautomers of uracil.
Physical chemistry chemical physics : PCCP 2008;10(30):4442-8.
2008: Pisliakov Andrei V; Sharma Pankaz K; Chu Zhen T; Haranczyk Maciej; Warshel Arieh
Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase.
Proceedings of the National Academy of Sciences of the United States of America 2008;105(22):7726-31.
2008: Rosta Edina; Haranczyk Maciej; Chu Zhen T; Warshel Arieh
Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution.
The journal of physical chemistry. B 2008;112(18):5680-92.
2008: Braun-Sand Sonja; Sharma Pankaz K; Chu Zhen T; Pisliakov Andrei V; Warshel Arieh
The energetics of the primary proton transfer in bacteriorhodopsin revisited: it is a sequential light-induced charge separation after all.
Biochimica et biophysica acta 2008;1777(5):441-52.
2008: Mavri Janez; Liu Hanbin; Olsson Mats H M; Warshel Arieh
Simulation of tunneling in enzyme catalysis by combining a biased propagation approach and the quantum classical path method: application to lipoxygenase.
The journal of physical chemistry. B 2008;112(19):5950-4.
2008: Rosta Edina; Kamerlin Shina C L; Warshel Arieh
On the interpretation of the observed linear free energy relationship in phosphate hydrolysis: a thorough computational study of phosphate diester hydrolysis in solution.
Biochemistry 2008;47(12):3725-35.
2008: Xiang Yun; Warshel Arieh
Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping.
The journal of physical chemistry. B 2008;112(3):1007-15.
2008: Sucato Christopher A; Upton Thomas G; Kashemirov Boris A; Osuna Jorge; Oertell Keriann; Beard William A; Wilson Samuel H; Florián Jan; Warshel Arieh; McKenna Charles E; Goodman Myron F
DNA polymerase beta fidelity: halomethylene-modified leaving groups in pre-steady-state kinetic analysis reveal differences at the chemical transition state.
Biochemistry 2008;47(3):870-9.
2008: Xiang Yun; Goodman Myron F; Beard William A; Wilson Samuel H; Warshel Arieh
Exploring the role of large conformational changes in the fidelity of DNA polymerase beta.
Proteins 2008;70(1):231-47.
2008: Ishikita Hiroshi; Warshel Arieh
Predicting drug-resistant mutations of HIV protease.
Angewandte Chemie (International ed. in English) 2008;47(4):697-700.
2007: Roca Maite; Liu Hanbin; Messer Benjamin; Warshel Arieh
On the relationship between thermal stability and catalytic power of enzymes.
Biochemistry 2007;46(51):15076-88.
2007: Liu Hanbin; Warshel Arieh
Origin of the temperature dependence of isotope effects in enzymatic reactions: the case of dihydrofolate reductase.
The journal of physical chemistry. B 2007;111(27):7852-61.
2007: Sharma Pankaz K; Chu Zhen T; Olsson Mats H M; Warshel Arieh
A new paradigm for electrostatic catalysis of radical reactions in vitamin B12 enzymes.
Proceedings of the National Academy of Sciences of the United States of America 2007;104(23):9661-6.
2007: Liu Hanbin; Warshel Arieh
The catalytic effect of dihydrofolate reductase and its mutants is determined by reorganization energies.
Biochemistry 2007;46(20):6011-25.
2007: Roca Maite; Messer Benjamin; Warshel Arieh
Electrostatic contributions to protein stability and folding energy.
FEBS letters 2007;581(10):2065-71.
2007: Olsson Mats H M; Siegbahn Per E M; Blomberg Margareta R A; Warshel Arieh
Exploring pathways and barriers for coupled ET/PT in cytochrome c oxidase: a general framework for examining energetics and mechanistic alternatives.
Biochimica et biophysica acta 2007;1767(3):244-60.
2007: Martínek Václav; Bren Urban; Goodman Myron F; Warshel Arieh; Florián Jan
DNA polymerase beta catalytic efficiency mirrors the Asn279-dCTP H-bonding strength.
FEBS letters 2007;581(4):775-80.
2007: Warshel Arieh; Sharma Pankaz K; Chu Zhen T; Aqvist Johan
Electrostatic contributions to binding of transition state analogues can be very different from the corresponding contributions to catalysis: phenolates binding to the oxyanion hole of ketosteroid isomerase.
Biochemistry 2007;46(6):1466-76.
2007: Oelschlaeger Peter; Klahn Marco; Beard William A; Wilson Samuel H; Warshel Arieh
Magnesium-cationic dummy atom molecules enhance representation of DNA polymerase beta in molecular dynamics simulations: improved accuracy in studies of structural features and mutational effects.
Journal of molecular biology 2007;366(2):687-701.
2007: Sucato Christopher A; Upton Thomas G; Kashemirov Boris A; Batra Vinod K; Martínek Václav; Xiang Yun; Beard William A; Pedersen Lars C; Wilson Samuel H; McKenna Charles E; Florián Jan; Warshel Arieh; Goodman Myron F
Modifying the beta,gamma leaving-group bridging oxygen alters nucleotide incorporation efficiency, fidelity, and the catalytic mechanism of DNA polymerase beta.
Biochemistry 2007;46(2):461-71.
2006: Klähn Marco; Rosta Edina; Warshel Arieh
On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins.
Journal of the American Chemical Society 2006;128(47):15310-23.
2006: Warshel Arieh; Sharma Pankaz K; Kato Mitsunori; Parson William W
Modeling electrostatic effects in proteins.
Biochimica et biophysica acta 2006;1764(11):1647-76.
2006: Hong Gongyi; Rosta Edina; Warshel Arieh
Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases.
The journal of physical chemistry. B 2006;110(39):19570-4.
2006: Kato Mitsunori; Pisliakov Andrei V; Warshel Arieh
The barrier for proton transport in aquaporins as a challenge for electrostatic models: the role of protein relaxation in mutational calculations.
Proteins 2006;64(4):829-44.
2006: Warshel Arieh; Sharma Pankaz K; Kato Mitsunori; Xiang Yun; Liu Hanbin; Olsson Mats H M
Electrostatic basis for enzyme catalysis.
Chemical reviews 2006;106(8):3210-35.
2006: Olsson Mats H M; Mavri Janez; Warshel Arieh
Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems.
Philosophical transactions of the Royal Society of London. Series B, Biological sciences 2006;361(1472):1417-32.
2006: Kato Mitsunori; Warshel Arieh
Using a charging coordinate in studies of ionization induced partial unfolding.
The journal of physical chemistry. B 2006;110(23):11566-70.
2006: Xiang Yun; Oelschlaeger Peter; Florián Jan; Goodman Myron F; Warshel Arieh
Simulating the effect of DNA polymerase mutations on transition-state energetics and fidelity: evaluating amino acid group contribution and allosteric coupling for ionized residues in human pol beta.
Biochemistry 2006;45(23):7036-48.
2006: Olsson Mats H M; Parson William W; Warshel Arieh
Dynamical contributions to enzyme catalysis: critical tests of a popular hypothesis.
Chemical reviews 2006;106(5):1737-56.
2006: Olsson Mats H M; Warshel Arieh
Monte Carlo simulations of proton pumps: on the working principles of the biological valve that controls proton pumping in cytochrome c oxidase.
Proceedings of the National Academy of Sciences of the United States of America 2006;103(17):6500-5.
2006: Rosta Edina; Klähn Marco; Warshel Arieh
Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
The journal of physical chemistry. B 2006;110(6):2934-41.
2005: Kato Mitsunori; Warshel Arieh
Through the channel and around the channel: Validating and comparing microscopic approaches for the evaluation of free energy profiles for ion penetration through ion channels.
The journal of physical chemistry. B 2005;109(41):19516-22.
2005: Klähn Marco; Braun-Sand Sonja; Rosta Edina; Warshel Arieh
On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions.
The journal of physical chemistry. B 2005;109(32):15645-50.
2005: Sharma Pankaz K; Xiang Yun; Kato Mitsunori; Warshel Arieh
What are the roles of substrate-assisted catalysis and proximity effects in peptide bond formation by the ribosome?
Biochemistry 2005;44(34):11307-14.
2005: Florián Jan; Goodman Myron F; Warshel Arieh
Computer simulations of protein functions: searching for the molecular origin of the replication fidelity of DNA polymerases.
Proceedings of the National Academy of Sciences of the United States of America 2005;102(19):6819-24.
2005: Olsson Mats H M; Sharma Pankaz K; Warshel Arieh
Simulating redox coupled proton transfer in cytochrome c oxidase: looking for the proton bottleneck.
FEBS letters 2005;579(10):2026-34.
2005: Warshel Arieh
Inverting the selectivity of aquaporin 6: gating versus direct electrostatic interaction.
Proceedings of the National Academy of Sciences of the United States of America 2005;102(6):1813-4.
2005: Braun-Sand Sonja; Burykin Anton; Chu Zhen Tao; Warshel Arieh
Realistic simulations of proton transport along the gramicidin channel: demonstrating the importance of solvation effects.
The journal of physical chemistry. B 2005;109(1):583-92.
2004: Olsson Mats H M; Warshel Arieh
Solute solvent dynamics and energetics in enzyme catalysis: the S(N)2 reaction of dehalogenase as a general benchmark.
Journal of the American Chemical Society 2004;126(46):15167-79.
2004: Braun-Sand Sonja; Strajbl Marek; Warshel Arieh
Studies of proton translocations in biological systems: simulating proton transport in carbonic anhydrase by EVB-based models.
Biophysical journal 2004;87(4):2221-39.
2004: Burykin Anton; Warshel Arieh
On the origin of the electrostatic barrier for proton transport in aquaporin.
FEBS letters 2004;570(1-3):41-6.
2004: Schutz Claudia N; Warshel Arieh
The low barrier hydrogen bond (LBHB) proposal revisited: the case of the Asp... His pair in serine proteases.
Proteins 2004;55(3):711-23.
2004: Shurki Avital; Warshel Arieh
Why does the Ras switch "break" by oncogenic mutations?
Proteins 2004;55(1):1-10.
2004: Olsson Mats H M; Siegbahn Per E M; Warshel Arieh
Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase.
Journal of the American Chemical Society 2004;126(9):2820-8.
2004: Olsson Mats H M; Siegbahn Per E M; Warshel Arieh
Simulating large nuclear quantum mechanical corrections in hydrogen atom transfer reactions in metalloenzymes.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2004;9(1):96-9.
2004: Shurki Avital; Strajbl Marek; Schutz Claudia N; Warshel Arieh
Electrostatic basis for bioenergetics.
Methods in enzymology 2004;380():52-84.
2003: Strajbl Marek; Shurki Avital; Warshel Arieh
Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase.
Proceedings of the National Academy of Sciences of the United States of America 2003;100(25):14834-9.
2003: Burykin Anton; Warshel Arieh
What really prevents proton transport through aquaporin? Charge self-energy versus proton wire proposals.
Biophysical journal 2003;85(6):3696-706.
2003: Strajbl Marek; Shurki Avital; Kato Mitsunori; Warshel Arieh
Apparent NAC effect in chorismate mutase reflects electrostatic transition state stabilization.
Journal of the American Chemical Society 2003;125(34):10228-37.
2003: Burykin Anton; Kato Mitsunori; Warshel Arieh
Exploring the origin of the ion selectivity of the KcsA potassium channel.
Proteins 2003;52(3):412-26.
2003: Florián Jan; Goodman Myron F; Warshel Arieh
Computer simulation of the chemical catalysis of DNA polymerases: discriminating between alternative nucleotide insertion mechanisms for T7 DNA polymerase.
Journal of the American Chemical Society 2003;125(27):8163-77.
2003: Olsson Mats H M; Hong Gongyi; Warshel Arieh
Frozen density functional free energy simulations of redox proteins: computational studies of the reduction potential of plastocyanin and rusticyanin.
Journal of the American Chemical Society 2003;125(17):5025-39.
2003: Barbany Montserrat; Gutiérrez-de-Terán Hugo; Sanz Ferran; Villà-Freixa Jordi; Warshel Arieh
On the generation of catalytic antibodies by transition state analogues.
Chembiochem : a European journal of chemical biology 2003;4(4):277-85.
2003: Florián Jan; Goodman Myron F; Warshel Arieh
Computer simulation studies of the fidelity of DNA polymerases.
Biopolymers 2003;68(3):286-99.
2003: Shurki A; Warshel A
Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress.
Advances in protein chemistry 2003;66():249-313.
2003: Warshel Arieh
Computer simulations of enzyme catalysis: methods, progress, and insights.
Annual review of biophysics and biomolecular structure 2003;32():425-43.
2002: Warshel Arieh
Molecular dynamics simulations of biological reactions.
Accounts of chemical research 2002;35(6):385-95.
2002: Burykin A; Schutz C N; Villá J; Warshel A
Simulations of ion current in realistic models of ion channels: the KcsA potassium channel.
Proteins 2002;47(3):265-80.
2002: Shurki A; Strajbl M; Villà J; Warshel A
How much do enzymes really gain by restraining their reacting fragments?
Journal of the American Chemical Society 2002;124(15):4097-107.
2001: Warshel A; Parson W W
Dynamics of biochemical and biophysical reactions: insight from computer simulations.
Quarterly reviews of biophysics 2001;34(4):563-679.
2001: Schutz C N; Warshel A
What are the dielectric "constants" of proteins and how to validate electrostatic models?
Proteins 2001;44(4):400-17.
2001: Warshel A; Florián J; Strajbl M; Villà J
Circe effect versus enzyme preorganization: what can be learned from the structure of the most proficient enzyme?
Chembiochem : a European journal of chemical biology 2001;2(2):109-11.
2000: Warshel A; Strajbl M; Villà J; Florián J
Remarkable rate enhancement of orotidine 5'-monophosphate decarboxylase is due to transition-state stabilization rather than to ground-state destabilization.
Biochemistry 2000;39(48):14728-38.
2000: Villa J; Strajbl M; Glennon T M; Sham Y Y; Chu Z T; Warshel A
How important are entropic contributions to enzyme catalysis?
Proceedings of the National Academy of Sciences of the United States of America 2000;97(22):11899-904.
2000: Glennon T M; Villà J; Warshel A
How does GAP catalyze the GTPase reaction of Ras? A computer simulation study.
Biochemistry 2000;39(32):9641-51.
2000: Sham Y Y; Chu Z T; Tao H; Warshel A
Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease.
Proteins 2000;39(4):393-407.
1999: Sham Y Y; Muegge I; Warshel A
Simulating proton translocations in proteins: probing proton transfer pathways in the Rhodobacter sphaeroides reaction center.
Proteins 1999;36(4):484-500.
1998: Warshel A
Electrostatic origin of the catalytic power of enzymes and the role of preorganized active sites.
The Journal of biological chemistry 1998;273(42):27035-8.
1998: Warshel A; Florián J
Computer simulations of enzyme catalysis: finding out what has been optimized by evolution.
Proceedings of the National Academy of Sciences of the United States of America 1998;95(11):5950-5.
1998: Warshel A; Papazyan A
Electrostatic effects in macromolecules: fundamental concepts and practical modeling.
Current opinion in structural biology 1998;8(2):211-7.
1998: Sham Y Y; Muegge I; Warshel A
The effect of protein relaxation on charge-charge interactions and dielectric constants of proteins.
Biophysical journal 1998;74(4):1744-53.
1998: Muegge I; Schweins T; Warshel A
Electrostatic contributions to protein-protein binding affinities: application to Rap/Raf interaction.
Proteins 1998;30(4):407-23.
1998: Parson W W; Chu Z T; Warshel A
Reorganization energy of the initial electron-transfer step in photosynthetic bacterial reaction centers.
Biophysical journal 1998;74(1):182-91.
1997: Muegge I; Tao H; Warshel A
A fast estimate of electrostatic group contributions to the free energy of protein-inhibitor binding.
Protein engineering 1997;10(12):1363-72.
1996: Warshel A; Papazyan A
Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds.
Proceedings of the National Academy of Sciences of the United States of America 1996;93(24):13665-70.
1996: Schweins T; Warshel A
Mechanistic analysis of the observed linear free energy relationships in p21ras and related systems.
Biochemistry 1996;35(45):14232-43.
1996: Schweins T; Geyer M; Kalbitzer H R; Wittinghofer A; Warshel A
Linear free energy relationships in the intrinsic and GTPase activating protein-stimulated guanosine 5'-triphosphate hydrolysis of p21ras.
Biochemistry 1996;35(45):14225-31.
1996: Muegge I; Schweins T; Langen R; Warshel A
Electrostatic control of GTP and GDP binding in the oncoprotein p21ras.
Structure (London, England : 1993) 1996;4(4):475-89.
1996: Muller R P; Warshel A
Ab initio calculations of free energy barriers for chemical reactions in solution: proton transfer in [FHF]-.
Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing 1996;():524-38.
1995: Warshel A; Papazyan A; Kollman P A
On low-barrier hydrogen bonds and enzyme catalysis.
Science (New York, N.Y.) 1995;269(5220):102-6.
1995: Schweins T; Geyer M; Scheffzek K; Warshel A; Kalbitzer H R; Wittinghofer A
Substrate-assisted catalysis as a mechanism for GTP hydrolysis of p21ras and other GTP-binding proteins.
Nature structural biology 1995;2(1):36-44.
1994: Jensen G M; Warshel A; Stephens P J
Calculation of the redox potentials of iron-sulfur proteins: the 2-/3-couple of [Fe4S*4Cys4] clusters in Peptococcus aerogenes ferredoxin, Azotobacter vinelandii ferredoxin I, and Chromatium vinosum high-potential iron protein.
Biochemistry 1994;33(36):10911-24.
1994: Schweins T; Langen R; Warshel A
Why have mutagenesis studies not located the general base in ras p21.
Nature structural biology 1994;1(7):476-84.
1992: Langen R; Jensen G M; Jacob U; Stephens P J; Warshel A
Protein control of iron-sulfur cluster redox potentials.
The Journal of biological chemistry 1992;267(36):25625-7.
1992: Langen R; Schweins T; Warshel A
On the mechanism of guanosine triphosphate hydrolysis in ras p21 proteins.
Biochemistry 1992;31(37):8691-6.
1992: Lee F S; Chu Z T; Bolger M B; Warshel A
Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603.
Protein engineering 1992;5(3):215-28.
1992: Langen R; Brayer G D; Berghuis A M; McLendon G; Sherman F; Warshel A
Effect of the Asn52----Ile mutation on the redox potential of yeast cytochrome c. Theory and experiment.
Journal of molecular biology 1992;224(3):589-600.
1992: Aqvist J; Warshel A
Computer simulation of the initial proton transfer step in human carbonic anhydrase I.
Journal of molecular biology 1992;224(1):7-14.
1992: Warshel A; Hwang J K; Aqvist J
Computer simulations of enzymatic reactions: examination of linear free-energy relationships and quantum-mechanical corrections in the initial proton-transfer step of carbonic anhydrase.
Faraday discussions 1992;(93):225-38.
1991: Aqvist J; Luecke H; Quiocho F A; Warshel A
Dipoles localized at helix termini of proteins stabilize charges.
Proceedings of the National Academy of Sciences of the United States of America 1991;88(5):2026-30.
1991: Warshel A; Parson W W
Computer simulations of electron-transfer reactions in solution and in photosynthetic reaction centers.
Annual review of physical chemistry 1991;42():279-309.
1991: Warshel A; Aqvist J
Electrostatic energy and macromolecular function.
Annual review of biophysics and biophysical chemistry 1991;20():267-98.
1990: Parson W W; Chu Z T; Warshel A
Electrostatic control of charge separation in bacterial photosynthesis.
Biochimica et biophysica acta 1990;1017(3):251-72.
1989: Warshel A; Chu Z T; Parson W W
Dispersed polaron simulations of electron transfer in photosynthetic reaction centers.
Science (New York, N.Y.) 1989;246(4926):112-6.
1989: Warshel A; Aqvist J; Creighton S
Enzymes work by solvation substitution rather than by desolvation.
Proceedings of the National Academy of Sciences of the United States of America 1989;86(15):5820-4.
1989: Aqvist J; Warshel A
Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A.
Biophysical journal 1989;56(1):171-82.
1989: Aqvist J; Warshel A
Calculations of free energy profiles for the staphylococcal nuclease catalyzed reaction.
Biochemistry 1989;28(11):4680-9.
1989: Warshel A; Naray-Szabo G; Sussman F; Hwang J K
How do serine proteases really work?
Biochemistry 1989;28(9):3629-37.
1989: Cutler R L; Davies A M; Creighton S; Warshel A; Moore G R; Smith M; Mauk A G
Role of arginine-38 in regulation of the cytochrome c oxidation-reduction equilibrium.
Biochemistry 1989;28(8):3188-97.
1988: Hwang J K; Warshel A
Why ion pair reversal by protein engineering is unlikely to succeed.
Nature 1988;334(6179):270-2.
1988: Warshel A; Sussman F; Hwang J K
Evaluation of catalytic free energies in genetically modified proteins.
Journal of molecular biology 1988;201(1):139-59.
1987: Hwang J K; Warshel A
Semiquantitative calculations of catalytic free energies in genetically modified enzymes.
Biochemistry 1987;26(10):2669-73.
1986: Warshel A; Sussman F; King G
Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process.
Biochemistry 1986;25(26):8368-72.
1986: Warshel A; Sussman F
Toward computer-aided site-directed mutagenesis of enzymes.
Proceedings of the National Academy of Sciences of the United States of America 1986;83(11):3806-10.

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