MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling

Journal of Computational Chemistry

Volumn 30, Issue 14, 2009, Pages 2231-2247

  Song, Yifan ^a   Mao, Junjun ^a   Gunner, M R ^a  

^a CITY COLLEGE OF NEW YORK   (United States)

Author keywords

Continuum electrostatics; MCCE; PKa; Poisson Boltzmann

Indexed keywords

CONFORMATIONAL DEGREES OF FREEDOM; CONTINUUM ELECTROSTATICS; DIELECTRIC BOUNDARY; DIELECTRIC CONSTANTS; HEAVY ATOMS; HETEROGENEOUS DIELECTRICS; ISOSTERIC; MCCE; MEMBRANE PROTEINS; MONTE CARLO CALCULATION; PKA; POISSON-BOLTZMANN; PROTEIN RESIDUES; ROTAMERS; SIDE CHAINS; SOLUBLE PROTEINS; X-RAY STRUCTURE;

DISSOCIATION; ELECTROSTATICS; ERRORS; POISSON DISTRIBUTION; POISSON EQUATION; PROTEINS; PROTONS;

ATOMS;

LIGAND; PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MONTE CARLO METHOD; PH; REPRODUCIBILITY; STATIC ELECTRICITY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; HYDROGEN-ION CONCENTRATION; LIGANDS; MODELS, MOLECULAR; MONTE CARLO METHOD; PROTEINS; REPRODUCIBILITY OF RESULTS; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 62749167980     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21222     Document Type: Article

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