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Publication - Professor Adrian Mulholland

    Rapid estimation of catalytic efficiency by cumulative atomic multipole moments

    application to ketosteroid isomerase mutants

    Citation

    Beker, WL, Kamp, MWVd, Mulholland, AJ & Sokalski, WA, 2017, ‘Rapid estimation of catalytic efficiency by cumulative atomic multipole moments: application to ketosteroid isomerase mutants’. Journal of Chemical Theory and Computation, vol 13., pp. 945-955

    Abstract

    We 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.

    Full details in the University publications repository