New analytic approximation to the standard molecular volume definition and its application to generalized born calculations

Journal of Computational Chemistry

Volumn 24, Issue 11, 2003, Pages 1348-1356

  Lee, Michael S ^a   Feig, Michael ^a   Salsbury Jr , Freddie R ^a,b   Brooks III, Charles L ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b WAKE FOREST UNIVERSITY   (United States)

Author keywords

Electrostatic calculations; Hydrophobic effect; Molecular mechanics; Molecular surface area; Poisson Boltzmann

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; CALCULATIONS; CONFORMATIONS; ERRORS; INTEGRATION; POISSON EQUATION; PROTEINS;

GENERALIZED BORN THEORY; MOLECULAR VOLUME DEFINITION; SOLVATION ENERGIES; STANDARD MOLECULAR VOLUME;

MOLECULAR DYNAMICS;

PROTEIN; SOLVENT;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRICITY; HYDROGEN BOND; PROTEIN CONFORMATION; THERMODYNAMICS;

ALGORITHMS; ELECTROSTATICS; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEINS; SOLVENTS; THERMODYNAMICS;

EID: 0038792211     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10272     Document Type: Article

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