PK a calculations in solution and proteins with QM/MM free energy perturbation simulations: A quantitative test of QM/MM protocols

Journal of Physical Chemistry B

Volumn 109, Issue 37, 2005, Pages 17715-17733

  Riccardi, Demian ^a   Schaefer, Patricia ^a   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC MODELS; GENERALIZED SOLVENT BOUNDARY POTENTIAL (GSBP); MOLECULAR MECHANICS (MM); PROTONATION;

COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTROSTATICS; FREE ENERGY; MUTAGENESIS; PERTURBATION TECHNIQUES; SOLUTIONS;

PROTEINS;

PROTEIN; PROTON;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTROCHEMISTRY; ENERGY TRANSFER; PROTEIN CONFORMATION; QUANTUM THEORY; SOLUTION AND SOLUBILITY;

ALGORITHMS; COMPUTER SIMULATION; ELECTROCHEMISTRY; ENERGY TRANSFER; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEINS; PROTONS; QUANTUM THEORY; SOLUTIONS;

EID: 25844473576     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0517192     Document Type: Article

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