ArticleJournal of chemical theory and computation2025
Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Evaluating Force Matching as a Parametrization Strategy for the CHARMM36m Force Field Using Phosphorylation.The journal of physical chemistry. B · 2026Article
- Viscosity as a Smoking Gun for Complex Formation in Solution: FeThe journal of physical chemistry. B · 2026Article
- Cat_Wiz: a stereochemistry-guided toolkit for locating, diagnosing, and annotating Mg2+ ions in RNA structures.Nucleic acids research · 2026Article
- Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data.The journal of physical chemistry. B · 2025Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Charge scaling, also denoted as the electronic continuum correction, has proven to be an efficient method for effectively including electronic polarization in force field molecular dynamics simulations without additional computational costs. However, scaling charges in existing force fields, fitted at least in part to experimental data, lead to inconsistencies, such as overscaling. We have, therefore, recently developed a four-site water model consistent with charge scaling, i.e., possessing the correct low-frequency dielectric constant of 45. Here, we build on top of this water model to develop charge-scaled models of biologically relevant Li
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