Water PMF for predicting the properties of water molecules in protein binding site

Journal of Computational Chemistry

Volumn 34, Issue 7, 2013, Pages 583-592

  Zheng, Mingyue ^a   Li, Yanlian ^a   Xiong, Bing ^a   Jiang, Hualiang ^a   Shen, Jingkang ^a  

^a SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

Author keywords

drug design; explicit solvent; hydration site; molecular modeling; potential of mean forces; scoring function; solvent prediction; statistical potential; three dimensional reference interaction site model; water structure

Indexed keywords

DRUG DESIGN; EXPLICIT SOLVENTS; POTENTIAL OF MEAN FORCE; REFERENCE INTERACTION SITE MODELS; SCORING FUNCTIONS; STATISTICAL POTENTIAL; WATER STRUCTURE;

BINDING SITES; FORECASTING; HYDRATION; MOLECULAR MODELING; MOLECULES; PROTEINS; THREE DIMENSIONAL;

STRUCTURAL DESIGN;

PROTEIN; WATER;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEINS; WATER;

EID: 84873635524     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23170     Document Type: Article

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