Rapid Protein-Ligand Docking Using Soft Modes from Molecular Dynamics Simulations to Account for Protein Deformability: Binding of FK506 to FKBP

Proteins: Structure, Function and Genetics

Volumn 54, Issue 4, 2004, Pages 759-767

  Zacharias, Martin ^a  

^a JACOBS UNIVERSITY BREMEN   (Germany)

Author keywords

Docking minimization; Global deformations; Ligand receptor interaction; Molecular mechanics; Principal components of motion; Receptor flexibility

Indexed keywords

FK 506 BINDING PROTEIN; TACROLIMUS;

ARTICLE; DRUG BINDING SITE; GEOMETRY; LIGAND BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; STEREOCHEMISTRY;

BINDING SITES; COMPUTER SIMULATION; LIGANDS; MODELS, MOLECULAR; PLIABILITY; PROTEIN BINDING; PROTEIN CONFORMATION; SOFTWARE; TACROLIMUS; TACROLIMUS BINDING PROTEINS; TIME FACTORS;

EID: 1542316339     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.10637     Document Type: Article

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