Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

Journal of Chemical Information and Modeling

Volumn 52, Issue 12, 2012, Pages 3155-3168

  Vanommeslaeghe, K ^a   Raman, E Prabhu ^a   MacKerell, A D ^a  

^a UNIVERSITY OF MARYLAND SCHOOL OF PHARMACY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BIOINFORMATICS;

ATOMIC CHARGE; BIO-MOLECULAR; BIOLOGICAL PARTS; COMPUTER AIDED DRUG DESIGN; DRUG CANDIDATES; GENERAL FORCE; MODEL COMPOUND; PARAMETRIZATIONS;

PARAMETER ESTIMATION;

ACETAMIDE DERIVATIVE; INDOLE DERIVATIVE;

ALGORITHM; ARTICLE; AUTOMATION; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER AIDED DESIGN; CONFORMATION; DRUG DESIGN; HIGH THROUGHPUT SCREENING;

ACETAMIDES; ALGORITHMS; AUTOMATION; COMPUTER-AIDED DESIGN; DRUG DESIGN; HIGH-THROUGHPUT SCREENING ASSAYS; INDOLES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 84871544678     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3003649     Document Type: Article

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