Implementation of the solvent macromolecule boundary potential and application to model and realistic enzyme systems

Journal of Physical Chemistry B

Volumn 116, Issue 41, 2012, Pages 12522-12534

  Zienau, Jan ^a   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; BIOELECTRIC POTENTIALS; CALCULATIONS; CHARGE TRANSFER; COMPUTATIONAL CHEMISTRY; ENERGY BARRIERS; MOLECULAR MODELING; PHOSPHATASES; RANGE FINDING; SOFTWARE PACKAGES; SOLVENTS;

AB INITIO METHOD; ALKALINE PHOSPHATASE; BOUNDARY POTENTIALS; DIELECTRIC BOUNDARY; DIPOLAR RESPONSE; EFFECTIVE CHARGE; ENZYME SYSTEMS; GENERALIZED SOLVENT BOUNDARY POTENTIALS; MEMBRANE POTENTIALS; MODEL SYSTEM; NET CHARGES; OPTIMIZED STRUCTURES; PHOSPHORYL TRANSFER; POLAR ENVIRONMENTS; PROGRAM PACKAGES; PROTON TRANSFER REACTIONS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; REACTION ENERGY BARRIERS; SOLVENT EFFECTS; TRANSFER ENERGETICS; TRANSITION STATE; TRANSMEMBRANE POTENTIALS; UNIQUE FEATURES;

MACROMOLECULES;

EID: 84867648975     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp308218m     Document Type: Article

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