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Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants
journal contribution
posted on 2017-01-19, 00:00 authored by Wiktor Beker, Marc W. van der Kamp, Adrian J. Mulholland, W. Andrzej SokalskiWe
propose a simple atomic multipole electrostatic model to rapidly
evaluate the effects of mutation on enzyme activity and test its performance
on wild-type and mutant ketosteroid isomerase. The predictions of
our atomic multipole model are similar to those obtained with symmetry-adapted
perturbation theory at a fraction of the computational cost. We further
show that this approach is relatively insensitive to the precise amino
acid side chain conformation in mutants and may thus be useful in
computational enzyme (re)design.