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

by Narin Lawan, Kara E. Ranaghan, Frederick R. Manby, Adrian J. Mulholland
Published 2018

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

by Narin Lawan, Kara E. Ranaghan, Frederick R. Manby, Adrian J. Mulholland
Published 2018

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

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

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

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