My talk will describe our recent theoretical developments in methods and models in quantifying protein statistical and dynamical motions and their influence on catalytic performance of <i>de novo</i> enzymes and the possibility of incorporating fluctuations and dynamics into the early stages of enzyme design. We also describe the changes in electrostatic environments during laboratory directed evolution of two Kemp Eliminases KE07 and KE70. We then apply these principles to the prediction of enzyme catalysis of KE15, which has not undergone LDE, and show we can improve its performance by at least an order of magnitude.<br/>

Role of statistical fluctuations and electrostatics in the improvements of de novo enzyme catalysis

253rd National Meeting (2017)

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