Small changes in hydration determine cephalosporinase activity of OXA-48 β-lactamases

Viivi H A Hirvonen; Adrian J Mulholland; James Spencer; Marc W Van Der Kamp

doi:10.1021/acscatal.0c00596

Small changes in hydration determine cephalosporinase activity of OXA-48 β-lactamases

Viivi H A Hirvonen, Adrian J Mulholland, James Spencer, Marc W Van Der Kamp

Research output: Contribution to journal › Article (Academic Journal) › peer-review

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Original language	English
Journal	ACS Catalysis
Early online date	15 May 2020
DOIs	https://doi.org/10.1021/acscatal.0c00596
Publication status	E-pub ahead of print - 15 May 2020

Keywords

QM/MM
, β-lactamase
class D
biomolecular simulation
antibiotic resistance
computational assay

Access to Document

10.1021/acscatal.0c00596

Full-text PDF (author’s accepted manuscript)
This is the author accepted manuscript (AAM). The final published version (version of record) is available online via American Chemical Society at https://doi.org/10.1021/acscatal.0c00596 . Please refer to any applicable terms of use of the publisher.
Accepted author manuscript, 7.93 MB

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Link account to CHEM RB1768 (EP/M027546/1) - Bristolbridge-Nanospears
Su, B.
11/01/16 → 10/04/16
Project: Research
CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface
Mulholland, A. J.
1/07/15 → 30/04/21
Project: Research

Insights into antibiotic inactivation by β-lactamases from multiscale simulations
Author: Hirvonen, V. H. A., 28 Sep 2021
Supervisor: Van der Kamp, M. (Supervisor) & Spencer, J. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy (PhD)

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HPC (High Performance Computing) Facility
Sadaf R Alam (Manager), Steven A Chapman (Manager), Polly E Eccleston (Other), Simon H Atack (Other) & D A G Williams (Manager)
Facility/equipment: Facility

Cite this

@article{4036e607e0804f2a9bd83d2ac19d3447,

title = "Small changes in hydration determine cephalosporinase activity of OXA-48 β-lactamases",

keywords = "QM/MM, , β-lactamase, class D, biomolecular simulation, antibiotic resistance, computational assay",

author = "Hirvonen, {Viivi H A} and Mulholland, {Adrian J} and James Spencer and {Van Der Kamp}, {Marc W}",

year = "2020",

month = may,

day = "15",

doi = "10.1021/acscatal.0c00596",

language = "English",

journal = "ACS Catalysis",

issn = "2155-5435",

publisher = "American Chemical Society",

}

TY - JOUR

T1 - Small changes in hydration determine cephalosporinase activity of OXA-48 β-lactamases

AU - Hirvonen, Viivi H A

AU - Mulholland, Adrian J

AU - Spencer, James

AU - Van Der Kamp, Marc W

PY - 2020/5/15

Y1 - 2020/5/15

KW - QM/MM

KW - , β-lactamase

KW - class D

KW - biomolecular simulation

KW - antibiotic resistance

KW - computational assay

U2 - 10.1021/acscatal.0c00596

DO - 10.1021/acscatal.0c00596

M3 - Article (Academic Journal)

JO - ACS Catalysis

JF - ACS Catalysis

SN - 2155-5435

ER -

Small changes in hydration determine cephalosporinase activity of OXA-48 β-lactamases

Keywords

Access to Document

Handle.net

Projects

Link account to CHEM RB1768 (EP/M027546/1) - Bristolbridge-Nanospears

CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface

Student theses

Insights into antibiotic inactivation by β-lactamases from multiscale simulations

Equipment

HPC (High Performance Computing) Facility

Cite this