Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules

Journal of Chemical Information and Modeling

Volumn 53, Issue 10, 2013, Pages 2571-2586

  Haider, Kamran ^a   Huggins, David J ^b,c,d  

^a LAHORE UNIVERSITY OF MANAGEMENT SCIENCES   (Pakistan)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINDING SITES; FACSIMILE; FREE ENERGY; HYDRATION; HYDROGEN BONDS; LIGANDS; PROBES; PROTEINS; SOLVATION;

HYDRATION FREE ENERGIES; HYDROGEN BONDING INTERACTIONS; INHOMOGENEOUS FLUID SOLVATION THEORIES; INTERMOLECULAR INTERACTIONS; PROTEIN-BINDING SITES; SOLVATION FREE ENERGIES; STATISTICAL MECHANICAL METHODS; THERMODYNAMIC PROFILES;

MOLECULES;

ACETIC ACID; ADENOSINE TRIPHOSPHATE; AMMONIA; HEAT SHOCK PROTEIN 90; LIGAND; METHANOL; PHENOL; WATER;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CHEMISTRY; HUMAN; HYDROGEN BOND; PEPTIDE MAPPING; PROTEIN BINDING; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

ACETIC ACID; ADENOSINE TRIPHOSPHATE; ALGORITHMS; AMMONIA; BINDING SITES; HSP90 HEAT-SHOCK PROTEINS; HUMANS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIGANDS; METHANOL; MODELS, MOLECULAR; PEPTIDE MAPPING; PHENOL; PROTEIN BINDING; SOLUTIONS; THERMODYNAMICS; WATER;

EID: 84887096390     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4003409     Document Type: Article

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