GB/SA water model for the Merck molecular force field (MMFF)

Journal of Molecular Graphics and Modelling

Volumn 18, Issue 3, 2000, Pages 273-282

  Cheng, Ailan ^a   Best, Scott A ^b   Merz Jr , Kenneth M ^a,c   Reynolds, Charles H ^b,d  

^a PHARMACOPEIA INC   (United States)

^b ROHM AND HAAS COMPANY   (United States)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

^d R W JOHNSON PHARMACEUTICAL RES I   (United States)

Author keywords

Continuum solvation model; Generalized Born surface area; Merck molecular force field; Water solvation free energy

Indexed keywords

CONTINUUM MECHANICS; ERRORS; FREE ENERGY; MATHEMATICAL MODELS; MOLECULES; COMPUTER SIMULATION; IONS; MOLECULAR WEIGHT; OPTIMIZATION; REGRESSION ANALYSIS; SOLUTIONS; SOLVENTS; SURFACE TENSION; WATER;

MERCK MOLECULAR FORCE FIELD (MMTF);

WATER; MOLECULAR DYNAMICS;

ION; WATER;

ARTICLE; ENERGY; MATHEMATICAL COMPUTING; MODEL; PRIORITY JOURNAL; QUANTUM MECHANICS; SOLVATION;

CONTINUUM SOLVATION MODEL; GENERALIZED BORN SURFACE AREA; MERCK MOLECULAR FORCE FIELD; WATER SOLVATION FREE ENERGY;

EID: 0034351511     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(00)00038-3     Document Type: Article

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