Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase

由 Narin Lawan, Kara E. Ranaghan, Frederick R. Manby, Adrian J. Mulholland
出版 2018

Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase

由 Narin Lawan, Kara E. Ranaghan, Frederick R. Manby, Adrian J. Mulholland
出版 2018

Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions

由 Frederik Claeyssens, Kara E. Ranaghan, Narin Lawan, Stephen J. MacRae, Frederick R. Manby, Jeremy N. Harvey, Adrian J. Mulholland
出版 2018

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

由 Kara E. Ranaghan, Darya Shchepanovska, Simon J. Bennie, Narin Lawan, Stephen J. Macrae, Jolanta Zurek, Frederick R. Manby, Adrian J. Mulholland
出版 2019