Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution

• Published in: Journal of chemical information and modeling Vol. 59; no. 5; pp. 2063 - 2078
• Main Authors: Ranaghan, Kara E, Shchepanovska, Darya, Bennie, Simon J, Lawan, Narin, Macrae, Stephen J, Zurek, Jolanta, Manby, Frederick R, Mulholland, Adrian J
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 28.05.2019
• Subjects: Catalytic Domain; Chorismate Mutase - chemistry; Chorismate Mutase - metabolism; Density; Density Functional Theory; Dependence; Embedded systems; Embedding; Enzymes; Enzymes - chemistry; Enzymes - metabolism; Mathematical analysis; Models, Molecular; Quantum mechanics; Thermodynamics

Combined quantum mechanics/molecular mechanics (QM/MM) methods are increasingly widely utilized in studies of reactions in enzymes and other large systems. Here, we apply a range of QM/MM methods to investigate the Claisen rearrangement of chorismate to prephenate, in solution, and in the enzyme cho...