Improved pKa calculations through flexibility based sampling of a water-dominated interaction scheme

Protein Science

Volumn 13, Issue 10, 2004, Pages 2793-2805

  Warwicker, Jim ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Active site identification; Ionization entropy; PKas; Protein electrostatics; Side chain packing; Structural genomics

Indexed keywords

ARGININE; ASPARTIC ACID; CYSTEINE; GLUTAMIC ACID; HISTIDINE; IMIDAZOLE; LYSINE; METHYLAMINE; MONOMER; PHENOL; PHENYLALANINE; PROPIONIC ACID; PYRUVATE DEHYDROGENASE; SOLVENT; TYROSINE; WATER; AMINO ACID; ION; PROTEIN;

ALGORITHM; ARTICLE; CONFORMATIONAL TRANSITION; DIAGNOSTIC ACCURACY; DIELECTRIC CONSTANT; DIELECTRIC FINITE DIFFERENCE; ELECTRICITY; ENTROPY; ENZYME ACTIVE SITE; HYDRATION; IONIZABLE GROUP INTERACTION; IONIZATION; PH; PKA; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN INTERACTION; PROTEIN MODIFICATION; PROTEIN STABILITY; ROTAMER; SAMPLING; WATER MEDIATED DEBYE HUCKEL INTERACTION; ANIMAL; BINDING SITE; BIOLOGY; CHEMICAL MODEL; CHEMISTRY; HUMAN; METHODOLOGY; THERMODYNAMICS;

AMINO ACIDS; ANIMALS; BINDING SITES; COMPUTATIONAL BIOLOGY; ELECTROSTATICS; ENTROPY; HUMANS; HYDROGEN-ION CONCENTRATION; IONS; MODELS, CHEMICAL; PROTEIN CONFORMATION; PROTEINS; THERMODYNAMICS; WATER;

EID: 4644264472     PISSN: 09618368     EISSN: None     Source Type: Journal    
DOI: 10.1110/ps.04785604     Document Type: Article

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