Electrostatic interactions define nacubactam potency against OXA-48-like β-lactamases

Joseph F. Hoff, Kirsty E. Goudar, Michael Beer, Philip Hinchliffe, John M. Shaw, Catherine L. Tooke, Yuiko Takebayashi, Adrian J. Mulholland, Christopher J. Schofield, James Spencer

Research output: Working paper › Preprint

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BEORHN: Bacterial Enzymatic Oxidation of Reactive Hydroxylamine in Nitrification via Combined Structural Biology and Molecular Simulation
Mulholland, A. J. (Principal Investigator)
1/01/22 → 31/12/24
Project: Research
Commercialisation of VR for biomolecular design
Mulholland, A. J. (Principal Investigator)
1/10/20 → 9/05/22
Project: Research
Nicotinic Ligand Development to Target Smoking Cessation and Gain a Molecular Level Understanding of Partial Agonism
Gallagher , T. (Principal Investigator)
1/05/16 → 30/04/19
Project: Research, Parent
CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface
Mulholland, A. J. (Principal Investigator)
1/07/15 → 30/04/21
Project: Research
Predicting drug-target binding kinetics through multiscale simulations
Mulholland, A. J. (Principal Investigator)
1/05/15 → 30/04/19
Project: Research
BrisSynBio supplementary funding 2021/22
Woolfson, D. N. (Principal Investigator)
31/07/14 → 31/01/20
Project: Research, Parent
Computational tools for enzyme engineering: bridging the gap between enzymologists and expert simulation
Mulholland, A. J. (Principal Investigator)
15/07/14 → 15/06/16
Project: Research
The UK High-End Computing Consortium for Biomolecular Simulation
Mulholland, A. J. (Principal Investigator)
1/11/13 → 31/01/19
Project: Research
Inquire: Software for real-time analysis of binding
Mulholland, A. J. (Principal Investigator)
5/09/13 → 5/09/14
Project: Research
CCP-BioSim: Biomolecular simulation at the life sciences interface
Mulholland, A. J. (Principal Investigator)
1/10/11 → 1/10/15
Project: Research
Adaptive Multi-Resolution Massively-Multicore Hybrid Dynamics
Mulholland, A. J. (Principal Investigator)
5/09/11 → 5/09/13
Project: Research
COMBINED EXPERIMENTAL AND COMPUTATIONAL INVESTIGATIONS OF A NUCLEOPHILLIC DISPLACEMENT REACTION WITH A HYDRIDE LEAVING GROUP
Mulholland, A. J. (Principal Investigator)
1/04/09 → 1/04/12
Project: Research
MULTISCALE ENSEMBLE COMPUTING FOR MODELLING BIOLOGICAL CATALYSTS
Mulholland, A. J. (Principal Investigator)
1/01/09 → 1/01/10
Project: Research
COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE
Mulholland, A. J. (Principal Investigator)
1/10/08 → 1/04/14
Project: Research
COMBINED QUANTUM MECX
Mulholland, A. J. (Principal Investigator)
4/09/06 → 4/06/07
Project: Research
INSIGHTS INTO ENZYME CATALYSED HYDROGEN TUNNELLING AT THE ATOMIC LEVEL USING COMPUTATIONAL CHEMISTRY
Mulholland, A. J. (Principal Investigator)
1/10/02 → 1/02/06
Project: Research