Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

Journal of Computational Chemistry

Volumn 32, Issue 16, 2011, Pages 3505-3519

  Wang, Junmei ^a   Hou, Tingjun ^b  

^a UNIVERSITY OF TEXAS SOUTHWESTERN MEDICAL CENTER   (United States)

^b SOOCHOW UNIVERSITY   (China)

Author keywords

diffusion coefficient; general AMBER force field (GAFF); MD simulations; molecular property prediction

Indexed keywords

ABSOLUTE VALUES; ASSISTED MODEL BUILDING WITH ENERGY REFINEMENTS; DIFFUSION COEFFICIENTS; DYNAMIC PROPERTY; EFFICIENT SAMPLING; EXPERIMENTAL DATA; FORCE FIELDS; GENERAL AMBER FORCE FIELD (GAFF); GOOD CORRELATIONS; INFINITE DILUTION; MD SIMULATIONS; MEAN SQUARE DISPLACEMENT; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR PROPERTIES; MOLECULAR PROPERTY PREDICTION; NONAQUEOUS SOLUTIONS; ORGANIC SOLUTES; ROOT MEAN SQUARE ERRORS; SAMPLING STRATEGIES; SIMULATION BOXES; TEMPERATURE DEPENDENT BEHAVIOR;

AMBER; COMPUTER SIMULATION; DIMETHYL SULFOXIDE; ERRORS; FORECASTING; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; ORGANIC SOLVENTS; SOLUTIONS; SOLVENTS;

DIFFUSION;

ORGANIC COMPOUND; PROTEIN; SOLVENT; WATER;

ARTICLE; CHEMISTRY; DIFFUSION; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY;

DIFFUSION; MOLECULAR DYNAMICS SIMULATION; ORGANIC CHEMICALS; PROTEINS; SOLUTIONS; SOLVENTS; WATER;

EID: 80054713393     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21939     Document Type: Article

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