Fast, Efficient Generation of High-Quality Atomic Charges. AM1-BCC Model: I. Method

Journal of Computational Chemistry

Volumn 21, Issue 2, 2000, Pages 132-146

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

^a Gina Cody School of Engineering and Computer Science   (Canada)

^b MERCK RESEARCH LABORATORIES   (United States)

^c MERCK FROSST CENTRE FOR THERAPEUTIC RESEARCH   (Canada)

Author keywords

Atomic charges; Bond charge correction; Electrostatic potential; Force field; Methodology

Indexed keywords

EID: 0001041959     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P     Document Type: Article

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