Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes - Sirirak, Jitnapa; Lawan, Narin; Van der Kamp, Marc W.; Harvey, Jeremy N.; Mulholland, Adrian J. (PeerJ physical chemistry, 2020)
Keywords: Biochemical Modeling; Enzyme-Catalyzed Reactions; Quantum Chemical Methods; Reaction energy calculation