A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization.

TitleA practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization.
Publication TypeJournal Article
Year of Publication2020
AuthorsDuboué-Dijon E, Javanainen M, Delcroix P, Jungwirth P, Martinez-Seara H
JournalJ Chem Phys
Volume153
Issue5
Pagination050901
Date Published2020 Aug 07
ISSN1089-7690
Abstract

Molecular simulations can elucidate atomistic-level mechanisms of key biological processes, which are often hardly accessible to experiment. However, the results of the simulations can only be as trustworthy as the underlying simulation model. In many of these processes, interactions between charged moieties play a critical role. Current empirical force fields tend to overestimate such interactions, often in a dramatic way, when polyvalent ions are involved. The source of this shortcoming is the missing electronic polarization in these models. Given the importance of such biomolecular systems, there is great interest in fixing this deficiency in a computationally inexpensive way without employing explicitly polarizable force fields. Here, we review the electronic continuum correction approach, which accounts for electronic polarization in a mean-field way, focusing on its charge scaling variant. We show that by pragmatically scaling only the charged molecular groups, we qualitatively improve the charge-charge interactions without extra computational costs and benefit from decades of force field development on biomolecular force fields.

DOI10.1063/5.0017775
Alternate JournalJ Chem Phys
Citation Key2020|2143
PubMed ID32770904