Nonaqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations
Author:
Affiliation:
1. Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic
Funder
European Research Council
Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c02231
Reference49 articles.
1. Electronic continuum model for molecular dynamics simulations
2. Charge Scaling Manifesto: A Way of Reconciling the Inherently Macroscopic and Microscopic Natures of Molecular Simulations
3. Accounting for electronic polarization in non-polarizable force fields
4. A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions
5. A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization
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