Force field for molecular dynamics studies of glycine/water mixtures in crystal/solution environments

Journal of Physical Chemistry B

Volumn 113, Issue 3, 2009, Pages 752-758

  Gnanasambandam, Sivashangari ^a   Hu, Zhongqiao ^a   Jiang, Jianwen ^a,b   Rajagopalan, Raj ^a,b  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^b SINGAPORE MIT ALLIANCE   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; CRYSTALS; DENSITY FUNCTIONAL THEORY; DISTRIBUTION FUNCTIONS; MOLECULAR DYNAMICS;

AQUEOUS SOLUTIONS; ATOMIC CHARGES; DENSITY-FUNCTIONAL THEORIES; DIFFUSION COEFFICIENTS; EXPERIMENTAL DATUM; EXTENDED SIMPLE POINT CHARGE MODELS; FORCE FIELDS; GLYCINE MOLECULES; HYDRATION NUMBERS; INTER-MOLECULAR BONDINGS; INTER-MOLECULAR INTERACTIONS; LATTICE ENERGY CALCULATIONS; RADIAL DISTRIBUTION FUNCTIONS; SIMULATION RESULTS; SOLUTION DENSITIES; THEORETICAL PREDICTIONS;

DYNAMICS;

EID: 61949254514     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802949u     Document Type: Article

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