Accurate and Efficient Generalized Born Model Based on Solvent Accessibility: Derivation and Application for LogP Octanol/Water Prediction and Flexible Peptide Docking

Journal of Computational Chemistry

Volumn 25, Issue 4, 2004, Pages 609-619

  Totrov, Maxim ^a  

^a MOLSOFT LLC   (United States)

Author keywords

Generalized Born model; LogP octanol water prediction; Peptide docking; Solvent accessiblity

Indexed keywords

ALCOHOLS; APPROXIMATION THEORY; BOUNDARY ELEMENT METHOD; ELECTROSTATICS; INTEGRATION; MACROMOLECULES; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; PERMITTIVITY; POISSON EQUATION; SOLVENTS;

GENERALIZED BORON MODEL; LOGP OCTANOL/WATER PREDICTION; PEPTIDE DOCKING; SOLVENT ACCESSIBILITY;

BORON;

OCTANOL; PEPTIDE; SOLVENT; WATER;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; PROTEIN FOLDING; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; ELECTROSTATICS; MODELS, MOLECULAR; OCTANOLS; PEPTIDES; PROTEIN FOLDING; SOLVENTS; THERMODYNAMICS; WATER;

EID: 1442354863     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10392     Document Type: Article

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