Accelerating QM/MM free energy calculations: Representing the surroundings by an updated mean charge distribution

Journal of Physical Chemistry B

Volumn 112, Issue 18, 2008, Pages 5680-5692

  Rosta, Edina ^a,b   Haranczyk, Maciej ^a,c   Chu, Zhen T ^a   Warshel, Arieh ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES   (United States)

^c UNIVERSITY OF GDA SK   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DISTRIBUTION; COMPUTATIONAL METHODS; ENZYME ACTIVITY; MOLECULAR DYNAMICS; QUANTUM THEORY; REACTION KINETICS;

ENZYMATIC REACTIONS; SOLVENT POTENTIAL;

FREE ENERGY;

EID: 43949098257     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp711496y     Document Type: Article

References (56)