ArticleThe journal of physical chemistry. B2021
Anisotropic Electrostatic Interactions in Coarse-Grained Water Models to Enhance the Accuracy and Speed-Up Factor of Mesoscopic Simulations.
Article in The journal of physical chemistry. B, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- From Quantum Mechanics to Coarse-Grained Models: Bridging the Gap toward Polymer Rational Design.Journal of chemical theory and computation · 2026Article
- The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior.ACS central science · 2025Article
- Rocket Dynamics of Capped Nanotubes: A Molecular Dynamics Study.Nanomaterials (Basel, Switzerland) · 2024Article
- Diffusion of curcumin in PLGA-based carriers for drug delivery: a molecular dynamics study.Journal of molecular modeling · 2024Article
- Ultrafast nano generation of acoustic waves in water via a single carbon nanotube.Photoacoustics · 2022Article
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4 authors.
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Abstract
Water models with realistic physical-chemical properties are essential to study a variety of biomedical processes or engineering technologies involving molecules or nanomaterials. Atomistic models of water are constrained by the feasible computational capacity, but calibrated coarse-grained (CG) ones can go beyond these limits. Here, we compare three popular atomistic water models with their corresponding CG model built using finite-size particles such as ellipsoids. Differently from previous approaches, short-range interactions are accounted for with the generalized Gay-Berne potential, while electrostatic and long-range interactions are computed from virtual charges inside the ellipsoids. Such an approach leads to a quantitative agreement between the original atomistic models and their CG counterparts. Results show that a timestep of up to 10 fs can be achieved to integrate the equations of motion without significant degradation of the physical observables extracted from the computed trajectories, thus unlocking a significant acceleration of water-based mesoscopic simulations at a given accuracy.
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