The dilemma of conformational dynamics in enzyme catalysis: perspectives from theory and experiment.
The role of protein dynamics in catalysis is a contemporary issue that has stirred intense debate in the field. This chapter provides a brief overview of the approaches and findings of a wide range of experimental, computational and theoretical studies that have addressed this issue. We summarize the results of our recent atomistic molecular dynamic studies on cis-trans isomerase. Our results help to reconcile the disparate perspectives regarding the complex role of enzyme dynamics in the catalytic step and emphasize the major contribution of transition state stabilization in rate enhancement.
Department of Chemistry and the Center for Biotechnology and Drug Design, Georgia State University, Atlanta, GA, 30302-3965, USA, udoshi@gsu.edu.
Urmi
U
Doshi
Donald
D
Hamelberg
D055162:Biocatalysis; D021984:Cyclophilin A / Q000737:chemistry*; D006801:Humans; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D019906:Nuclear Magnetic Resonance, Biomolecular; D025341:Principal Component Analysis; D011487:Protein Conformation; D055550:Protein Stability; D011789:Quantum Theory; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D021984:Cyclophilin A