Importance of ligand reorganization free energy in protein-ligand binding-affinity prediction

Journal of the American Chemical Society

Volumn 131, Issue 38, 2009, Pages 13709-13721

  Yang, Chao Yie ^a   Sun, Haiying ^a   Chen, Jianyong ^a   Nikolovska Coleska, Zaneta ^a   Wang, Shaomeng ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; BINDING AFFINITIES; BINDING FREE ENERGY; BINDING MODELS; BIOLOGICAL TARGETS; BOUND-STATES; CASPASES; COMPUTATIONAL DOCKINGS; COMPUTATIONAL STUDIES; ENERGY CHANGES; GENERALIZED BORN; LIGAND BINDING; LIGAND CONFORMATIONS; LINEAR CORRELATION COEFFICIENT; MIMETICS; MOLECULAR DYNAMIC SIMULATIONS; PROTEIN SYSTEM; SCORING FUNCTIONS; SMALL MOLECULES; STRUCTURE-BASED DRUG DESIGN; SURFACE AREA; X-LINKED INHIBITOR OF APOPTOSIS;

BIOCHEMISTRY; CELL DEATH; COMPUTER SIMULATION; FREE ENERGY; KNOWLEDGE BASED SYSTEMS; LIGANDS; METHOD OF MOMENTS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS;

BINDING ENERGY;

LIGAND; PROTEIN; SECOND MITOCHONDRIAL ACTIVATOR OF CASPASE; X LINKED INHIBITOR OF APOPTOSIS;

ARTICLE; BINDING AFFINITY; CALCULATION; CONFORMATION; CRYSTAL STRUCTURE; ENERGY; KNOWLEDGE; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PREDICTION; SCORING SYSTEM; SIMULATION; VALIDATION STUDY;

AMINO ACID SEQUENCE; BIOMIMETIC MATERIALS; COMPUTATIONAL BIOLOGY; INTRACELLULAR SIGNALING PEPTIDES AND PROTEINS; LIGANDS; MITOCHONDRIAL PROTEINS; MOLECULAR SEQUENCE DATA; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS; X-LINKED INHIBITOR OF APOPTOSIS PROTEIN;

EID: 70349755625     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9039373     Document Type: Article

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