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

0577715 - ÚOCHB 2024 RIV US eng J - Článek v odborném periodiku
Košťál, Vojtěch - Jungwirth, Pavel - Martinez-Seara, Hector
Nonaqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations.
Journal of Physical Chemistry Letters. Roč. 14, č. 39 (2023), s. 8691-8696. ISSN 1948-7185
GRANT EU: European Commission(XE) 101095957 - Q-SCALING
Výzkumná infrastruktura: e-INFRA CZ - 90140
Institucionální podpora: RVO:61388963
Klíčová slova: generalized gradient approximation * perturbation theory
Obor OECD: Physical chemistry
Impakt faktor: 5.7, rok: 2022
Způsob publikování: Open access
https://doi.org/10.1021/acs.jpclett.3c02231

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 nonaqueous environment where electronic polarization is the only dielectric response. Our findings confirm the conceptual validity of this approach, underlining its applicability to complex aqueous biomolecular systems. Simultaneously, the results presented here justify the potential employment of weaker charge scaling factors in force field development.
Trvalý link: https://hdl.handle.net/11104/0346836