Number of the records: 1
Building Water Models Compatible with Charge Scaling Molecular Dynamics
- 1.
SYSNO ASEP 0584968 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Building Water Models Compatible with Charge Scaling Molecular Dynamics Author(s) Chamorro, Victor Cruces (UOCHB-X)
Jungwirth, Pavel (UOCHB-X) RID, ORCID
Martinez-Seara, Hector (UOCHB-X) RID, ORCIDSource Title Journal of Physical Chemistry Letters. - : American Chemical Society - ISSN 1948-7185
Roč. 15, č. 10 (2024), s. 2922-2928Number of pages 7 s. Language eng - English Country US - United States Keywords diffusion-coefficients ; potential functions ; temperature Method of publishing Open access Institutional support UOCHB-X - RVO:61388963 UT WOS 001181197200001 EID SCOPUS 85187328255 DOI 10.1021/acs.jpclett.4c00344 Annotation Charge scaling has proven to be an efficient way to account in a mean-field manner for electronic polarization by aqueous ions in force field molecular dynamics simulations. However, commonly used water models with dielectric constants over 50 are not consistent with this approach leading to “overscaling“, i.e., generally too weak ion-ion interactions. Here, we build water models fully compatible with charge scaling, i.e., having the correct low-frequency dielectric constant of about 45. To this end, we employ advanced optimization and machine learning schemes in order to explore the vast parameter space of four-site water models efficiently. As an a priori unwarranted positive result, we find a sizable range of force field parameters that satisfy the above dielectric constant constraint providing at the same time accuracy with respect to experimental data comparable with the best existing four-site water models such as TIP4P/2005, TIP4P-FB, or OPC. The present results thus open the way to the development of a consistent charge scaling force field for modeling ions in aqueous solutions. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2025 Electronic address https://doi.org/10.1021/acs.jpclett.4c00344
Number of the records: 1