M.L. Sánchez

TL;DR: An overview of new procedures for including quantum mechanical effects in enzyme kinetics is presented, illustrated by applications to proton abstractions catalyzed by enolase and methylamine dehydrogenase and hydride-transfer reactions by alcohol dehydrogenases and xylose isomerase.

TL;DR: In this paper, a multi-coefficient modification of the Gaussian-3 (G3) electronic structure method was proposed for calculating continuous potential energy surfaces, which was shown to improve the accuracy by 8% as compared to G3 and reduce the cost of single point energy calculations by 50%.

TL;DR: In this article, twelve general parameterizations of the scaling-all-correlation (SAC) method for semi-empirical extrapolation of electronic structure calculations are presented, based on Moeller-Plesset perturbation theory and coupled-cluster theory with correlationconsistent basis sets, and the parameterizations are based on 49 equilibrium atomization energies.

TL;DR: In this paper, the authors present a theoretical framework for the calculation of rate constants of enzyme-catalyzed reactions that combines variational optimization of the dynamical bottleneck for overbarrier reactive events and multidimensional quantum mechanical tunneling dynamics for through-barrier reaction events, both in the presence of the protein environment.

TL;DR: In this article, an elevated Swain−Schaad exponent for the secondary kinetic isotope effect in the hydride-transfer step catalyzed by liver alcohol dehydrogenase was found.