Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT

Journal of Computer-Aided Molecular Design

Volumn 23, Issue 9, 2009, Pages 621-632

  Bayden, Alexander S ^a   Fornabaio, Micaela ^a   Scarsdale, J Neel ^a   Kellogg, Glen E ^a  

^a VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

Author keywords

Computational titration; Crystallography; Gibbs free energy; HINT; Proteins; Protonation; Web application

Indexed keywords

AMIDES; BINDING ENERGY; COMPLEXATION; FREE ENERGY; INDIUM COMPOUNDS; LIGANDS; PROTEINS; PROTONATION; TITRATION;

COMPUTATIONAL TITRATION; FREE ENERGY OF BINDING; HINT; PROTEIN LIGANDS; PROTEIN-LIGAND COMPLEXES; PROTEIN-LIGAND INTERACTIONS; PROTONATION STATE; PROTONATIONS; WEB APPLICATION; WEB APPLICATIONS;

GIBBS FREE ENERGY;

ASPARAGINE; BETA SECRETASE; GLUTAMIC ACID; GLUTAMINE; RNA DIRECTED DNA POLYMERASE; SIALIDASE; SIALIDASE NEU2; TYROSINE; UNCLASSIFIED DRUG;

ARTICLE; COVALENT BOND; CRYSTAL STRUCTURE; ENERGY; HUMAN; HYDROPATHIC INTERACTION; HYDROPHOBICITY; IONIZATION; LIGAND BINDING; MATHEMATICAL ANALYSIS; MOLECULAR DOCKING; MUTANT; NONHUMAN; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN FUNCTION; PROTEIN PROTEIN INTERACTION; PROTON TRANSPORT; REACTION OPTIMIZATION; SCORING SYSTEM; THREE DIMENSIONAL IMAGING; WEB BROWSER;

EID: 69249222839     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-009-9270-7     Document Type: Article

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