A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes

Journal of Chemical Physics

Volumn 129, Issue 15, 2008, Pages

  Parks, Jerry M ^a   Hu, Hao ^a   Cohen, Aron J ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINATION; AMINES; AMINO ACIDS; ATOMIC PHYSICS; ATOMS; DISSOCIATION; ELECTROSTATICS; ORGANIC ACIDS;

ACCURATE; AMINO ACID RESIDUES; APPLICATIONS.; BASIS SETS; BOUNDARY ATOMS; DEPROTONATION ENERGIES; EFFECTIVE CORE POTENTIALS; ENZYMATIC SYSTEMS; MOLECULAR MECHANICALS; PARAMETRIZATION; PEPTIDE BACKBONES; PSEUDOBOND; QUANTUM MECHANICAL/MOLECULAR MECHANICAL SIMULATIONS; QUANTUM MECHANICALS;

MOLECULAR MECHANICS;

DIPEPTIDE; ENZYME;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; METABOLISM; QUANTUM THEORY; STATIC ELECTRICITY;

DIPEPTIDES; ENZYMES; MODELS, CHEMICAL; QUANTUM THEORY; STATIC ELECTRICITY;

EID: 54849411916     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2994288     Document Type: Article

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