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Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors.

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Title: Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors.
Authors: Güven JJ; EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, United Kingdom., Hanževački M; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom., Kalita P; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom., Mulholland AJ; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom., Mey ASJS; EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, United Kingdom.
Source: The journal of physical chemistry. B [J Phys Chem B] 2024 Dec 19; Vol. 128 (50), pp. 12416-12424. Date of Electronic Publication: 2024 Dec 05.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Güven+JJ%22">Güven JJ</searchLink>; EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, United Kingdom.<br /><searchLink fieldCode="AU" term="%22Hanževački+M%22">Hanževački M</searchLink>; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.<br /><searchLink fieldCode="AU" term="%22Kalita+P%22">Kalita P</searchLink>; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.<br /><searchLink fieldCode="AU" term="%22Mulholland+AJ%22">Mulholland AJ</searchLink>; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.<br /><searchLink fieldCode="AU" term="%22Mey+ASJS%22">Mey ASJS</searchLink>; EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh EH9 3FJ, United Kingdom.
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  Data: <searchLink fieldCode="JN" term="%22101157530%22">The journal of physical chemistry. B</searchLink> [J Phys Chem B] 2024 Dec 19; Vol. 128 (50), pp. 12416-12424. <i>Date of Electronic Publication: </i>2024 Dec 05.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101157530 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1520-5207 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215205207%22">15205207 </searchLink><i>NLM ISO Abbreviation: </i>J Phys Chem B <i>Subsets: </i>MEDLINE
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        Value: 10.1021/acs.jpcb.4c06379
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        Text: English
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              Text: 2024 Dec 19
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