MATCH: An atom-typing toolset for molecular mechanics force fields

Journal of Computational Chemistry

Volumn 33, Issue 2, 2012, Pages 189-202

  Yesselman, Joseph D ^a   Price, Daniel J ^b   Knight, Jennifer L ^a   Brooks III, Charles L ^a,c  

^a UNIVERSITY OF MICHIGAN   (United States)

^b GLAXOSMITHKLINE   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

atom typing; force fields; molecular graph; parameterization; partial charges

Indexed keywords

ATOMIC PARAMETER; BOND CHARGES; CHEMICAL FRAGMENTS; CHEMICAL SPACE; CORE FUNCTIONALITY; CROSS VALIDATION; CUSTOMIZABLE; DATA FILES; FILE FORMATS; FORCE FIELD PARAMETERS; FORCE FIELDS; GENERAL CHEMICALS; GENERAL FORCE; LEAVE-ONE-OUT; MOLECULAR GRAPH; MOLECULAR GRAPHS; MOLECULAR MECHANICS SIMULATION; NOVEL MOLECULES; ORGANIC MOLECULES; OTHER APPLICATIONS; PARAMETERIZED; PARTIAL CHARGES; PROPERTY PREDICTIONS; SIMULATION PACKAGES; SMALL MOLECULES; TOOLSETS;

ATOMS; MECHANICS; MOLECULAR MECHANICS; MOLECULES;

PARAMETERIZATION;

ALGORITHM; ARTICLE; COMPUTER PROGRAM; FACTUAL DATABASE; QUANTUM THEORY;

ALGORITHMS; DATABASES, FACTUAL; QUANTUM THEORY; SOFTWARE;

EID: 82555176541     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21963     Document Type: Article

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