Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes

• Published in: PeerJ physical chemistry Vol. 2; p. e8
• Main Authors: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulholland, Adrian J.
• Format: Journal Article
• Language: English
• Published: PeerJ Inc 20.05.2020
• Subjects: Biochemical Modeling; Enzyme-Catalyzed Reactions; Quantum Chemical Methods; Reaction energy calculation

To assess the accuracy of different quantum mechanical methods for biochemical modeling, the reaction energies of 20 small model reactions (chosen to represent chemical steps catalyzed by commonly studied enzymes) were calculated. The methods tested included several popular Density Functional Theory...