In this paper, I will present a multistate density functional theory for the study of enzymatic reactions with an emphasis on electron transfer and proton transfer reactions. The method relies on the partition of a molecular system into fragments such that the reactant and product diabatic states as well as other relevant valence bond-like configurations can be defined. The method will be applied to enzymatic reactions involving coupled electron and proton transfer processes and their effects on protein and solvent dynamics.

Multistate density functional theory for enzymatic and protein dynamical processes

251st National Meeting (2016)

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