The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)

Journal of Computational Chemistry

Volumn 27, Issue 8, 2006, Pages 976-985

  Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a   Li, Hui ^b   Jensen, Jan H ^c   Gordon, Mark S ^b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b IOWA STATE UNIVERSITY   (United States)

^c E11 SSH   (United States)

Author keywords

FMO; Fragment molecular orbital; GAMESS; GDDI; Parallel; PCM; Polarizable continuum model; Protein

Indexed keywords

FRAGMENT MOLECULAR ORBITAL (FMO); GAMESS; GDDI; PARALLEL; POLARIZABLE CONTINUUM MODEL (PCM);

CARRIER CONCENTRATION; COMPUTATIONAL METHODS; CONTINUUM MECHANICS; EFFICIENCY; PARALLEL PROCESSING SYSTEMS; POLARIZATION; PROTEINS; SOLVENTS;

MOLECULAR DYNAMICS;

EID: 33646565044     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20406     Document Type: Article

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