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Milan Hodoscek

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TOP 3
Xiongwu Wu; Milan Hodoscek; Bernard R Brooks
Replica exchanging self-guided Langevin dynamics for efficient and accurate conformational sampling.
Thomas Mavromoustakos; Manthos G Papadopoulos; M Simcic; Serdar Durdagi; Milan Hodoscek; Catherine Koukoulitsa; Simona Golic Grdadolnik
Strategies in the rational drug design.
Yong-Sok Lee; Milan Hodoscek; Joong-Hyun Chun; Victor W Pike
Conformational structure and energetics of 2-methylphenyl(2'-methoxyphenyl)iodonium chloride: evidence for solution clusters.

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All Publications

2012: Xiongwu Wu; Milan Hodoscek; Bernard R Brooks
Replica exchanging self-guided Langevin dynamics for efficient and accurate conformational sampling.
The Journal of chemical physics 2012;137(4):044106.
2011: Thomas Mavromoustakos; Manthos G Papadopoulos; M Simcic; Serdar Durdagi; Milan Hodoscek; Catherine Koukoulitsa; Simona Golic Grdadolnik
Strategies in the rational drug design.
Current medicinal chemistry 2011;18(17):2517-30.
2010: Yong-Sok Lee; Milan Hodoscek; Joong-Hyun Chun; Victor W Pike
Conformational structure and energetics of 2-methylphenyl(2'-methoxyphenyl)iodonium chloride: evidence for solution clusters.
Chemistry (Weinheim an der Bergstrasse, Germany) 2010;16(34):10418-23.
2009: Jernej Zidar; Franci Merzel; Milan Hodoscek; Katja Rebolj; Kristina Sepcić; Peter Maček; Dusanka Janezic
Liquid-ordered phase formation in cholesterol/sphingomyelin bilayers: all-atom molecular dynamics simulations.
The journal of physical chemistry. B 2009;113(48):15795-802.
2009: Mihael Simcic; Milan Hodoscek; Jan Humljan; Katja Kristan; Uros Urleb; Darko Kocjan; Simona Golic Grdadolnik
NMR and molecular dynamics study of the binding mode of naphthalene-N-sulfonyl-D-glutamic acid derivatives: novel MurD ligase inhibitors.
Journal of medicinal chemistry 2009;52(9):2899-908.
2009: Martin Sala; Milan Hodoscek; Sundaram Arulmozhiraja; Toshihiro Fujii
Complete set of critical points on the C60H+ potential energy surface.
The journal of physical chemistry. A 2009;113(13):3223-6.
2009: Andrej Perdih; Milan Hodoscek; Tom Solmajer
MurD ligase from E. coli: Tetrahedral intermediate formation study by hybrid quantum mechanical/molecular mechanical replica path method.
Proteins 2009;74(3):744-59.
2008: Benjamin T Miller; Rishi P Singh; Jeffery B Klauda; Milan Hodoscek; Bernard Brooks; H Lee Woodcock
CHARMMing: a new, flexible web portal for CHARMM.
Journal of chemical information and modeling 2008;48(9):1920-9.
2008: Tilman Rosales; Jianhua Xu; Xiongwu Wu; Milan Hodoscek; Patrik Callis; Bernard Brooks; Jay R Knutson
Molecular dynamics simulations of perylene and tetracene librations: comparison with femtosecond upconversion data.
The journal of physical chemistry. A 2008;112(25):5593-7.
2008: Marija Luić; Zoran Stefanić; Igor Ceilinger; Milan Hodoscek; Dusanka Janezic; Tihana Lenac; Ivana Lescić Asler; Dragan Sepac; Sanja Tomić
Combined X-ray diffraction and QM/MM study of the Burkholderia cepacia lipase-catalyzed secondary alcohol esterification.
The journal of physical chemistry. B 2008;112(16):4876-83.
2008: Yong-Sok Lee; Victor W Pike; Milan Hodoscek
Identification of the transition states in the inversion of 1,4-benzodiazepines with the ab initio replica path method.
The journal of physical chemistry. A 2008;112(7):1604-11.
2008: Jernej Zidar; Elizabeta T Pirc; Milan Hodoscek; Peter Bukovec
Copper(II) ion binding to cellular prion protein.
Journal of chemical information and modeling 2008;48(2):283-7.
2008: Matej Praprotnik; Stanko Hocevar; Milan Hodoscek; Matej Penca; Dusanka Janezic
New all-atom force field for molecular dynamics simulation of an AlPO(4)-34 molecular sieve.
Journal of computational chemistry 2008;29(1):122-9.
2007: Matej Butala; Milan Hodoscek; Gregor Anderluh; Zdravko Podlesek; Darja Zgur-Bertok
Intradomain LexA rotation is a prerequisite for DNA binding specificity.
FEBS letters 2007;581(25):4816-20.
2007: H Lee Woodcock; Milan Hodoscek; Andrew T B Gilbert; Peter M W Gill; Henry F Schaefer; Bernard Brooks
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations.
Journal of computational chemistry 2007;28(9):1485-502.
2007: H Lee Woodcock; Milan Hodoscek; Bernard Brooks
Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms.
The journal of physical chemistry. A 2007;111(26):5720-8.
2007: Andrej Perdih; Miha Kotnik; Milan Hodoscek; Tom Solmajer
Targeted molecular dynamics simulation studies of binding and conformational changes in E. coli MurD.
Proteins 2007;68(1):243-54.
2007: Gregor Mlinsek; Marko Oblak; Milan Hodoscek; Tom Solmajer
Thrombin inhibitors with novel P1 binding pocket functionality: free energy of binding analysis.
Journal of molecular modeling 2007;13(1):247-54.
2006: Antonija Lesar; Milan Hodoscek; Evangelos Drougas; Agnie M Kosmas
Quantum mechanical investigation of the atmospheric reaction CH3O2 + NO.
The journal of physical chemistry. A 2006;110(25):7898-903.
2006: Franci Merzel; Milan Hodoscek; Dusanka Janezic; Alain Sanson
New force field for calcium binding sites in annexin-membrane complexes.
Journal of computational chemistry 2006;27(4):446-52.
2005: Antonija Lesar; Sasa Kovacic; Milan Hodoscek; Max Mühlhäuser; Sigrid D Peyerimhoff
Electronic spectrum and photodissociation of ClONO in comparison to BrONO.
The journal of physical chemistry. A 2005;109(45):10357-62.
2005: Urban Bren; Milan Hodoscek; Joze Koller
Development and validation of empirical force field parameters for netropsin.
Journal of chemical information and modeling 2005;45(6):1546-52.
2005: Elizabeta Tratar Pirc; Jernej Zidar; Peter Bukovec; Milan Hodoscek
Molecular modeling of cobalt(II) hyaluronate.
Carbohydrate research 2005;340(12):2064-9.
2005: Sasa Kovacic; Antonija Lesar; Milan Hodoscek
Quantum mechanical study of the potential energy surface of the ClO + NO2 reaction.
Journal of chemical information and modeling 2005;45(1):58-64.
2004: Urban Borstnik; Milan Hodoscek; Dusanka Janezic
Improving the performance of molecular dynamics simulations on parallel clusters.
Journal of chemical information and computer sciences 2004;44(2):359-64.
2003: Giulia Morra; Milan Hodoscek; Ernst-Walter Knapp
Unfolding of the cold shock protein studied with biased molecular dynamics.
Proteins 2003;53(3):597-606.
2003: Yong S Lee; Milan Hodoscek; Peter F Kador; Katsumi Sugiyama
Hydrogen bonding interactions between aldose reductase complexed with NADP(H) and inhibitor tolrestat studied by molecular dynamics simulations and binding assay.
Chemico-biological interactions 2003;143-144():307-16.
2002: Antonija Lesar; Sasa Prebil; Milan Hodoscek
Enthalpy of the gas-phase CO2 + Mg reaction from ab initio total energies.
Journal of chemical information and computer sciences 2002;42(4):853-7.
2002: Antonija Lesar; Milan Hodoscek
Transition state structure and energetics of the N(2)O + X (X = Cl,Br) reactions.
Journal of chemical information and computer sciences 2002;42(3):706-11.
2002: Milan Hodoscek; Urban Borstnik; Dusanka Janezic
CROW for large scale macromolecular simulations.
Cellular & molecular biology letters 2002;7(1):118-9.
2001: Gregor Mlinsek; Milko Novic; Milan Hodoscek; Tom Solmajer
Prediction of enzyme binding: human thrombin inhibition study by quantum chemical and artificial intelligence methods based on X-ray structures.
Journal of chemical information and computer sciences 2001;41(5):1286-94.
1998: YS Lee; Milan Hodoscek; Bernard Brooks; Peter F Kador
Catalytic mechanism of aldose reductase studied by the combined potentials of quantum mechanics and molecular mechanics.
Biophysical chemistry 1998;70(3):203-16.