Efficient optimization of van der Waals parameters from bulk properties

Journal of Computational Chemistry

Volumn 34, Issue 27, 2013, Pages 2313-2319

  Burger, Steven K ^a   Cisneros, G Andrés ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

AMBER; bulk properties; force field parameters; optimization; van der Waals

Indexed keywords

BULK PROPERTIES; COMPUTATIONAL CHALLENGES; ELECTROSTATIC POTENTIALS; EXTRAPOLATION METHODS; FORCE FIELD PARAMETERS; HYDRATION FREE ENERGIES; ROOT MEAN SQUARED ERRORS; VAN DER WAALS;

AMBER; DIMERS; MOLECULAR DYNAMICS; OPTIMIZATION;

VAN DER WAALS FORCES;

AMBER; ORGANIC COMPOUND;

ALGORITHM; ARTICLE; BULK PROPERTIES; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; DIMERIZATION; FORCE FIELD PARAMETERS; OPTIMIZATION; STATIC ELECTRICITY; THERMODYNAMICS; VAN DER WAALS;

AMBER; BULK PROPERTIES; FORCE FIELD PARAMETERS; OPTIMIZATION; VAN DER WAALS;

ALGORITHMS; COMPUTER SIMULATION; DIMERIZATION; MODELS, CHEMICAL; ORGANIC CHEMICALS; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 84884910249     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23376     Document Type: Article

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