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The Journal of Physical Chemistry Letters
Article . 2023 . Peer-reviewed
License: CC BY
Data sources: Crossref
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https://dx.doi.org/10.48550/ar...
Article . 2023
License: CC BY
Data sources: Datacite
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Nonaqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations

Authors: Vojtech Kostal; Pavel Jungwirth; Hector Martinez-Seara;

Nonaqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations

Abstract

The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become severely overestimated leading to unrealistically strong bindings of ions to biomolecules. The electronic continuum correction introduces electronic polarization in a mean-field way via scaling of charges by the reciprocal of the square root of the high-frequency dielectric constant of the solvent environment. Here, we use ab initio molecular dynamics simulations to quantify the effect of electronic polarization on pairs of like-charged ions in a model non-aqueous environment where electronic polarization is the only dielectric response. Our findings confirm the conceptual validity of the present approach, underlining its applicability to complex aqueous biomolecular systems. Simultaneously, the present results justify the potential employment of weaker charge scaling factors in force field development.

main text: 7 pages, 4 figures; supporting information: 6 pages, 5 figures, 3 tables

Country
Czech Republic
Keywords

Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, generalized gradient approximation, perturbation theory

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    Top 10%
    influence
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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
8
Top 10%
Average
Top 10%
Green
hybrid
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