ArticleJournal of chemical information and modeling2020
A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies.
Article in Journal of chemical information and modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules.Journal of chemical theory and computation · 2025Article
- A comprehensive DFT study on piroxicam transition metal complexes (Mn, Fe, Co, Ni, and Zn): implications for computational drug design.Journal of molecular modeling · 2025Article
- Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy.Journal of chemical information and modeling · 2024Article
- Thermodynamic and Dynamic Transitions and Interaction Aspects in Reorientation Dynamics ofInternational journal of molecular sciences · 2023Article
- Influence of Ethanol Parametrization on Diffusion Coefficients Using OPLS-AA Force Field.International journal of molecular sciences · 2023Article
- What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?Journal of chemical theory and computation · 2023Article
- New Force-Field for Organosilicon Molecules in the Liquid Phase.ACS physical chemistry Au · 2021Article
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Authors and funding
2 authors.
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Abstract
Classical nonpolarizable models, normally based on a combination of Lennard-Jones sites and point charges, are extensively used to model thermodynamic properties of fluids, including solvation. An important shortcoming of these models is that they do not explicitly account for polarization effects, i.e., a description of how the electron density responds to changes in the molecular environment. Instead, polarization is implicitly included, in a mean-field sense, into the parameters of the model, usually by fitting to pure liquid properties (e.g., density). This causes problems when trying to describe thermodynamic properties that involve a change of phase (e.g., enthalpy of vaporization), that directly depend on the electronic response of the medium (e.g., dielectric constant), and that require mixing or solvation in different media (e.g., solvation free energies). Fully polarizable models present a natural route for addressing these limitations but at the price of a much higher computational cost. In this work, we combine the best of those two approaches by running fast simulations using nonpolarizable models and applying
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