Energy QM/MM Calculations

Abstract

Three different system setups were used in this paper: The one with an overall charge of-12e was provided by Dongqi Wang, while the two neutral systems were defined by myself. I carried out and evaluated all the QM/MM calculations on the latter two. Paper II Reductive Half-Reaction of Aldehyde Oxidoreductase toward Acetaldehyde: Ab Initio and Fre