Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

Journal of Computational Chemistry

Volumn 23, Issue 16, 2002, Pages 1623-1641

  Jakalian, Araz ^a   Jack, David B ^b   Bayly, Christopher I ^c  

^a BOEHRINGER INGELHEIM CANADA LTD   (Canada)

^b Dept of Electrical and Computer Engineering   (Canada)

^c MERCK FROSST CENTRE FOR THERAPEUTIC RESEARCH   (Canada)

Author keywords

AMBER; Atomic charges; Electrostatic potential fit charges; Force field simulations; Organic small molecules

Indexed keywords

COMPUTER SIMULATION; CORRELATION METHODS; DIMERS; DNA; ELECTRONIC STRUCTURE; ELECTROSTATICS; FREE ENERGY; HYDROGEN BONDS;

ATOMIC CHARGES;

MOLECULAR DYNAMICS;

EID: 0036890178     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10128     Document Type: Article

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