Contributions of water transfer energy to protein-ligand association and dissociation barriers: Watermap analysis of a series of p38α MAP kinase inhibitors

Proteins: Structure, Function and Bioinformatics

Volumn 81, Issue 9, 2013, Pages 1509-1526

  Pearlstein, Robert A ^a   Sherman, Woody ^b   Abel, Robert ^b  

^a NOVARTIS INSTITUTES FOR BIOMEDICAL RESEARCH   (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

Association barrier; Binding kinetics; DFG out; Dissociation barrier; Residence time; Solvation; Water molecules

Indexed keywords

DORAMAPIMOD; MITOGEN ACTIVATED PROTEIN KINASE P38 INHIBITOR; WATER;

ARTICLE; BINDING KINETICS; BINDING SITE; CONTROLLED STUDY; DISSOCIATION; ENERGY TRANSFER; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; SOLVATION;

ASSOCIATION BARRIER; BINDING KINETICS; DFG-OUT; DISSOCIATION BARRIER; RESIDENCE TIME; SOLVATION; WATER MOLECULES;

BINDING SITES; KINETICS; MITOGEN-ACTIVATED PROTEIN KINASE 14; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; PROTEIN KINASE INHIBITORS; THERMODYNAMICS; WATER;

EID: 84882868265     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.24276     Document Type: Article

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