Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution - Ranaghan, Kara E; Shchepanovska, Darya; Bennie, Simon J; Lawan, Narin; Macrae, Stephen J; Zurek, Jolanta; Manby, Frederick R; Mulholland, Adrian J (Journal of chemical information and modeling, 2019)
Keywords: 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