This presentation will focus on recent advances in our understanding of how protein dynamics help shape the function of enzymes. Through the application of rare event sampling and reaction path analysis, we have previously predicted that rapid (femtosecond to picosecond) protein dynamics is a central part of reaction in enzymes. In this talk we will extend these results to show that this view is supported both by inhibitor binding studies and by analysis that shows the �promoting vibration� is a preferred heat transfer channel. Finally we will present coupled experimental and theoretical results that show how a �Born---Oppenheimer� enzyme � one in which all atoms are exchanged for heavy analogues confirms the theoretical predictions.

Protein dynamics and the mechanism of enzymatic catalysis

247th National Meeting (2014)

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