pKa Calculations with QM/MM Free Energy Perturbations

Journal of Physical Chemistry B

Volumn 107, Issue 51, 2003, Pages 14521-14528

  Li, Guohui ^a   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATICS; ENZYMES; FINITE ELEMENT METHOD; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS; TOPOLOGY; VAN DER WAALS FORCES;

BIOLOGICAL SYSTEMS; PROTONATION;

FREE ENERGY;

EID: 0346433947     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0356158     Document Type: Article

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