A computational analysis of the binding affinities of FKBP12 inhibitors using the MM-PB/SA method

Proteins: Structure, Function and Genetics

Volumn 64, Issue 4, 2006, Pages 1058-1068

  Xu, Yong ^a   Wang, Renxiao ^a  

^a SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY   (China)

Author keywords

Binding free energy; Drug design; FKBP12 inhibitor; MM PB SA; Molecular dynamics

Indexed keywords

BINDING PROTEIN; IMMUNOPHILIN; PROTEIN FK506; PROTEIN FKBP12; PROTEIN INHIBITOR; UNCLASSIFIED DRUG; FK 506 BINDING PROTEIN;

ARTICLE; BINDING AFFINITY; CORRELATION COEFFICIENT; CRYSTAL STRUCTURE; DRUG DESIGN; ENTROPY; LIGAND BINDING; MATHEMATICAL ANALYSIS; MODEL; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN FUNCTION; PROTEIN INTERACTION; PROTEIN STABILITY; PROTEIN STRUCTURE; SIMULATION; STRUCTURE ACTIVITY RELATION; TECHNIQUE; AMINO ACID SEQUENCE; BINDING SITE; CHEMICAL STRUCTURE; COMPUTER SIMULATION; DRUG ANTAGONISM; HYDROGEN BOND; HYDROPHOBICITY; PROTEIN SECONDARY STRUCTURE; THERMODYNAMICS;

AMINO ACID SEQUENCE; BINDING SITES; COMPUTER SIMULATION; ENTROPY; HYDROGEN BONDING; HYDROPHOBICITY; MODELS, MOLECULAR; PROTEIN STRUCTURE, SECONDARY; STRUCTURE-ACTIVITY RELATIONSHIP; TACROLIMUS BINDING PROTEIN 1A; THERMODYNAMICS;

EID: 33748442331     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.21044     Document Type: Article

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