ArticleJournal of chemical theory and computation2026
Bayesian Modeling of Polarizable Water: Lessons for Force Field Development.
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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3 authors.
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Abstract
Computer simulation of molecular dynamics is useful only when the accuracy of models and the uncertainty of model predictions can be quantified. The accuracy of simulations can usually be established by comparing with reference data from experiments or quantum chemistry. However, trade-offs in designing simulation models often lead to property-dependent accuracy. For instance, models trained to reproduce liquid-phase density and enthalpy of vaporization do not automatically reproduce solid or gas-phase properties. This means that the method chosen for force field design introduces uncertainties in the final model, which are often ignored. Although the statistical uncertainty due to stochastic simulations is usually accounted for, the uncertainty due to parameters is harder to quantify. In a recent paper(
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Registered trials
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