Comparative study of force fields for molecular dynamics simulations of α-glycine crystal growth from solution

Crystal Growth and Design

Volumn 10, Issue 12, 2010, Pages 5146-5158

  Cheong, Daniel W ^a   Boon, Yi Di ^a  

^a INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

AMBER FORCE-FIELD; AQUEOUS SOLUTIONS; BULK CRYSTALS; COMPARATIVE STUDIES; CRYSTAL FACE; CRYSTAL GROWTH PROCESS; DIFFUSIVITIES; ELECTROSTATIC INTERACTIONS; FIRST-PRINCIPLES CALCULATION; FORCE FIELDS; GLYCINE SOLUTIONS; INTERMOLECULAR INTERACTIONS; LATTICE ENERGIES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LEVELS; MONOMERIC GROWTH; OPTIMAL FORCE; SOLUTION DENSITY; SOLUTION ENTHALPY; WATER NEEDS;

AMBER; AMINO ACIDS; CRYSTAL IMPURITIES; CRYSTAL ORIENTATION; CRYSTALLIZATION; DYNAMICS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; SOLUTIONS;

CRYSTAL GROWTH FROM SOLUTION;

EID: 78649955482     PISSN: 15287483     EISSN: 15287505     Source Type: Journal    
DOI: 10.1021/cg100906s     Document Type: Article

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