ArticleJournal of chemical theory and computation2026
Beyond Single Structures: The Role of Structural Ensembles in Discrete-Continuum Modeling of Highly Charged Metal Ions.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Metal ions play critical roles in chemical, biochemical, and materials systems. The discrete-continuum model has been widely used for modeling metal ions in the aqueous phase due to its excellent balance of accuracy and efficiency. Previously, we demonstrated that a discrete-continuum model combining B3LYP-D3/def2-QZVP for the first solvation shell with the SMD implicit solvent model for outer shells accurately predicts hydration free energies (HFEs) of divalent, trivalent, and tetravalent ions. However, those results relied on single optimized geometries. Here, we extend this approach by incorporating molecular dynamics (MD) simulations to enhance conformational sampling for nine metal ions with charges from +2 to +4: the alkaline earth metal ions (Be
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