Geometry optimization of the active site of a large system with the fragment molecular orbital method

Journal of Physical Chemistry Letters

Volumn 2, Issue 4, 2011, Pages 282-288

  Fedorov, Dmitri G ^a   Alexeev, Yuri ^b   Kitaura, Kazuo ^a,c  

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

^b INSTITUTE OF FOOD RESEARCH   (United Kingdom)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; CHARGED LIGANDS; EFFICIENT FORMULATION; FRAGMENT MOLECULAR ORBITAL METHODS; GEOMETRY OPTIMIZATION; LARGE SYSTEM; LIGAND DOCKING; MANY-BODY; QUANTUM MECHANICS; SOLVATED STRUCTURES; SYNTHASES; WHOLE SYSTEMS;

GEOMETRY; LIGANDS; MOLECULAR MODELING; MOLECULAR ORBITALS; QUANTUM THEORY;

OPTIMIZATION;

EID: 79951909482     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz1016894     Document Type: Article

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