Free energy perturbation calculations with combined QM/MM potentials complications, simplifications, and applications to redox potential calculations

Journal of Physical Chemistry B

Volumn 107, Issue 33, 2003, Pages 8643-8653

  Li, Guohui ^a   Zhang, Xiaodong ^a   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALCULATIONS; CHOLESTEROL; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ENZYMES; HAMILTONIANS; MOLECULAR DYNAMICS; ORGANIC SOLVENTS; PERTURBATION TECHNIQUES; PROTEINS; REDOX REACTIONS;

CHOLESTEROL OXIDASE; FREE ENERGY PERTURBATION CALCULATION;

QUANTUM THEORY;

EID: 0041786771     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034286g     Document Type: Article

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