Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts-Reference-Cited by-同舟云学术

Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts

Published:2023 Issue:26 Volume:25 Page:17596-17608
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Seiferth David¹²^ORCID,Tucker Stephen J.¹³^ORCID,Biggin Philip C.²^ORCID

Affiliation:

1. Clarendon Laboratory, Department of Physics, University of Oxford, Oxford, OX1 3PU, UK

2. Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, Oxford, OX1 3QU, UK

3. Kavli Institute for Nanoscience Discovery, University of Oxford, Oxford, UK

Abstract

We investigate how using polarizable or non-polarizable force fields influences the energetics and binding mode for different anions with synthetic ionophores. Our results have important implications for studying anions in biological channels.

Funder

Engineering and Physical Sciences Research Council

Biotechnology and Biological Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00479A

Reference39 articles.

1. Altered chloride homeostasis in neurological disorders: a new target

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4. A halogen bond-mediated highly active artificial chloride channel with high anticancer activity

5. A Bambusuril Macrocycle that Binds Anions in Water with High Affinity and Selectivity

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3. Correction: Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts;Physical Chemistry Chemical Physics;2023