Hybrid QM/MM study on the deglycosylation step of chitin hydrolysis catalysed by chitinase B from Serratia marcescens

by Jitrayut Jitonnom, Adrian J. Mulholland, Piyarat Nimmanpipug, Vannajan S. Lee
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

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

QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase

by Narin Lawan, Ruchanok Tinikul, Panida Surawatanawong, Adrian J. Mulholland, Pimchai Chaiyen
Published 2022

Quantum mechanics/molecular mechanics modeling of substrate-assisted catalysis in family 18 chitinases: Conformational changes and the role of Asp142 in catalysis in ChiB

by Jitrayut Jitonnom, Vannajan S. Lee, Piyarat Nimmanpipug, Heather A. Rowlands, 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

Resistance to the "last resort" antibiotic colistin: A single-zinc mechanism for phosphointermediate formation in MCR enzymes

by Emily Lythell, Reynier Suardíaz, Philip Hinchliffe, Chonnikan Hanpaibool, Surawit Visitsatthawong, A. Sofia F. Oliveira, A. Sofia F. Oliveira, Eric J.M. Lang, Panida Surawatanawong, Vannajan Sanghiran Lee, Thanyada Rungrotmongkol, Natalie Fey, James Spencer, Adrian J. Mulholland
Published 2020

Identification of Potent DNA Gyrase Inhibitors Active against Mycobacterium tuberculosis

by Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Naruedon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Kanchiyaphat Ariyachaokun, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
Published 2022

Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography

by Pharit Kamsri, Chayanin Hanwarinroj, Naruedon Phusi, Thimpika Pornprom, Kampanart Chayajarus, Auradee Punkvang, Nitima Suttipanta, Potjanee Srimanote, Khomson Suttisintong, Chomphunuch Songsiriritthigul, Patchreenart Saparpakorn, Supa Hannongbua, Siriluk Rattanabunyong, Supaporn Seetaha, Kiattawee Choowongkomon, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Zhaoqiang Chen, Weiliang Zhu, Rosemary A. Blood, Yuiko Takebayashi, Philip Hinchliffe, Adrian J. Mulholland, James Spencer, Pornpan Pungpo
Published 2020