Solvation energy density occlusion approximation for evaluation of desolvation penalties in biomolecular interactions

Proteins: Structure, Function and Genetics

Volumn 43, Issue 1, 2001, Pages 12-27

  Arora, Nidhi ^a   Bashford, Donald ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

Binding free energy; Brownian dynamics; Desolvation; Docking; Electrostatics; Poisson equation; Protein ligand binding; Protein protein interaction; Solvation free energy

Indexed keywords

LIGAND; MAJOR HISTOCOMPATIBILITY ANTIGEN CLASS 1; PROTEINASE; VIRUS ENZYME;

ARTICLE; CALCULATION; DIELECTRIC CONSTANT; ELECTRICITY; ENERGY; ENZYME SUBSTRATE COMPLEX; HUMAN IMMUNODEFICIENCY VIRUS 1; MODEL; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PRIORITY JOURNAL; PROTEIN PROTEIN INTERACTION; PROTEIN STRUCTURE; RECEPTOR BINDING; SOLVATION; STRUCTURE ANALYSIS; THEORY;

COMPUTER SIMULATION; ELECTROSTATICS; GENES, MHC CLASS I; HIV PROTEASE; HUMANS; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; MODELS, THEORETICAL; OLIGOPEPTIDES; PEPTIDE FRAGMENTS; POISSON DISTRIBUTION; PROTEIN BINDING; PROTEIN CONFORMATION; SOLVENTS; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS; HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 0035314043     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-0134(20010401)43:1<12::AID-PROT1013>3.0.CO;2-7     Document Type: Article

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