Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-beta-lactamase in the Imine Form

Rebecca Twidale (Creator)
Adrian J Mulholland (Creator)
Philip Hinchliffe (Contributor)
Jim Spencer (Contributor)

Faculty of Science

Dataset

Description

MD trajectories, topologies, parameters and input files for the data presented in the paper Twidale et al. J Chem. Inf. Model. 2021.

Date made available	6 Oct 2021
Publisher	University of Bristol

Contact

data-bris@bristol.ac.uk

DOI
10.5523/bris.13pu85dfaobij2rumzql5buyy2

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1 Article (Academic Journal)

Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form
Twidale, R. M., Hinchliffe, P., Spencer, J. & Mulholland, A. J., 27 Dec 2021, In: Journal of Chemical Information and Modeling. 61, 12, p. 5988-5999 12 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

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1 Citation (Scopus)

6 Downloads (Pure)

Modelling the reactivity of zinc metalloenzymes and the SARS-CoV-2 main protease
Author: Twidale, R. M., 2 Dec 2021
Supervisor: Butts, C. (Supervisor) & Mulholland, A. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy (PhD)

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