Fully analytic energy gradient in the fragment molecular orbital method

Journal of Chemical Physics

Volumn 134, Issue 12, 2011, Pages

  Nagata, Takeshi ^a   Brorsen, Kurt ^b   Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a,c   Gordon, Mark S ^b  

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

^b IOWA STATE UNIVERSITY   (United States)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHIGNOLIN; COMPUTATION TIME; COMPUTATIONAL COSTS; ELECTROSTATIC POTENTIALS; ENERGY GRADIENTS; FRAGMENT MOLECULAR ORBITAL METHODS; MOLECULAR SYSTEMS; NUMERICAL GRADIENT; PROTEIN DATA BANK; SELF-CONSISTENT CHARGES; VECTOR EQUATION; VECTOR METHOD;

AMINO ACIDS; ELECTROSTATICS; MOLECULAR MODELING; MOLECULAR ORBITALS;

DIMERS;

ALANINE; CHIGNOLIN; DRUG DERIVATIVE; OLIGOPEPTIDE; PROTEIN;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

ALANINE; MOLECULAR DYNAMICS SIMULATION; OLIGOPEPTIDES; PROTEINS; QUANTUM THEORY;

EID: 79953324148     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3568010     Document Type: Article

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