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Browsing by Author Adrian J. Mulholland

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Showing results 1 to 6 of 6

Issue Date	Title	Author(s)
1-Mar-2011	Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions	Frederik Claeyssens; Kara E. Ranaghan; Narin Lawan; Stephen J. MacRae; Frederick R. Manby; Jeremy N. Harvey; Adrian J. Mulholland
21-Jul-2014	Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase	Narin Lawan; Kara E. Ranaghan; Frederick R. Manby; Adrian J. Mulholland
1-Jan-2011	Hybrid QM/MM study on the deglycosylation step of chitin hydrolysis catalysed by chitinase B from Serratia marcescens	Jitrayut Jitonnom; Adrian J. Mulholland; Piyarat Nimmanpipug; Vannajan S. Lee
28-May-2019	Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution	Kara E. Ranaghan; Darya Shchepanovska; Simon J. Bennie; Narin Lawan; Stephen J. Macrae; Jolanta Zurek; Frederick R. Manby; Adrian J. Mulholland
24-Jan-2022	QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase	Narin Lawan; Ruchanok Tinikul; Panida Surawatanawong; Adrian J. Mulholland; Pimchai Chaiyen
31-May-2011	Quantum mechanics/molecular mechanics modeling of substrate-assisted catalysis in family 18 chitinases: Conformational changes and the role of Asp142 in catalysis in ChiB	Jitrayut Jitonnom; Vannajan S. Lee; Piyarat Nimmanpipug; Heather A. Rowlands; Adrian J. Mulholland

Showing results 1 to 6 of 6