Calculation of local water densities in biological systems: A comparison of molecular dynamics simulations and the 3D-RISM-KH molecular theory of solvation

Journal of Physical Chemistry B

Volumn 115, Issue 2, 2011, Pages 319-328

  Stumpe, Martin C ^a,b   Blinov, Nikolay ^a,b   Wishart, David ^b,c   Kovalenko, Andriy ^a,b   Pande, Vijay S ^b,c,d  

^a Stanford University   (United States)

^b STANFORD UNIVERSITY   (United States)

^c UNIVERSITY OF ALBERTA   (Canada)

^d NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICAL SYSTEMS; HYDROPHOBICITY; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; SOLVENTS; THREE DIMENSIONAL COMPUTER GRAPHICS;

3D-RISM; ATOMIC LEVELS; CELLULAR PROCESS; CELLULAR SYSTEM; COMPUTATIONAL COSTS; DENSITY DISTRIBUTIONS; DIMENSIONAL REFERENCE; HYDROPHOBIC EFFECT; INTERFACIAL WATER; LIVING ORGANISMS; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR THEORY OF SOLVATION; QUANTITATIVE COMPARISON; SIMULATION TIME; STRUCTURE AND PROPERTIES; WATER DENSITY; WATER MODELS;

THREE DIMENSIONAL;

EID: 78651447522     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp102587q     Document Type: Article

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