Assessing Protein Kinase Selectivity with Molecular Dynamics and MM-PBSA Binding Free Energy Calculations

Chemical Biology and Drug Design

Volumn 78, Issue 2, 2011, Pages 252-259

  Muzzioli, Elena ^a   Del Rio, Alberto ^a,b   Rastelli, Giulio ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

MM PBSA; Molecular dynamics; Protein kinases; Selectivity

Indexed keywords

AURORA A KINASE; GLYCOGEN SYNTHASE KINASE 3; MITOGEN ACTIVATED PROTEIN KINASE 1; MITOGEN ACTIVATED PROTEIN KINASE 10; PROTEIN KINASE; PROTEIN KINASE LCK; PROTEIN SERINE THREONINE KINASE INHIBITOR;

ARTICLE; ENERGY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PREDICTION; PRIORITY JOURNAL; STRUCTURE ANALYSIS;

AMINO ACID SEQUENCE; BINDING SITES; ENZYME INHIBITORS; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; MOLECULAR STRUCTURE; PROTEIN KINASES; SEQUENCE ALIGNMENT; SOLVENTS; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 79960357485     PISSN: 17470277     EISSN: 17470285     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2011.01140.x     Document Type: Article

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