Calculation of the Water-Cyclohexane Transfer Free Energies of Neutral Amino Acid Side-Chain Analogs using the OPLS All-Atom Force Field

Journal of Computational Chemistry

Volumn 24, Issue 15, 2003, Pages 1930-1935

  Maccallum, Justin L ^a   Peter Tieleman, D ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

Amino acid; Force field; Free energy calculation; Hydration free energy; OPLS; Protein

Indexed keywords

ERROR CORRECTION; FREE ENERGY; HYDRATION; MOLECULAR DYNAMICS; PROTEINS;

FREE ENERGY CALCULATIONS;

AMINO ACIDS;

AMINO ACID; CYCLOHEXANE DERIVATIVE; PROTEIN; WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; ENERGY TRANSFER; MATHEMATICS; PHYSICAL CHEMISTRY; THERMODYNAMICS;

ALGORITHMS; AMINO ACIDS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; CYCLOHEXANES; ENERGY TRANSFER; MATHEMATICS; MODELS, CHEMICAL; PROTEINS; THERMODYNAMICS; WATER;

EID: 0142250484     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10328     Document Type: Article

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