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

بواسطة Narin Lawan, Kara E. Ranaghan, Frederick R. Manby, Adrian J. Mulholland
منشور في 2018

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

بواسطة Narin Lawan, Kara E. Ranaghan, Frederick R. Manby, Adrian J. Mulholland
منشور في 2018

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

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

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

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