The Dilemma of Conformational Dynamics in Enzyme Catalysis: Perspectives from Theory and Experiment

Part of the Advances in Experimental Medicine and Biology book series (AEMB, volume 805)


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.


Enzyme dynamics Accelerated Molecular dynamics Catalysis Molecular mechanics Kramers’ rate theory Conformational dynamics Cis-trans isomerization/isomerase Cyclophilin A Principal component analysis NMR relaxation dispersion Protein flexibility Structure-function Dynamics-function Multi-exponential Kinetics Free energy barrier 



We acknowledge support from the National Science Foundation Grant MCB- 0953061, the Georgia Research Alliance and Georgia State University.


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© Springer International Publishing Switzerland 2014

Authors and Affiliations

  1. 1.Department of Chemistry and the Center for Biotechnology and Drug DesignGeorgia State UniversityAtlantaUSA

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