ArticleThe Journal of chemical physics2021
Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching.
Article in The Journal of chemical physics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 7 citations in OpenAlex.
- Predicting Properties of Key Ingredients of Battery Solvents with Density Functional Theory and Adaptive Force Matching.Journal of chemical theory and computation · 2026Article
- Predicting Properties of Cyclohexene with Electronic Structure Methods through Adaptive Force Matching.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- An Adaptive Force Matching Potential for Alanine Developed with Møller-Plesset Perturbation Theory and Smooth Fourier Transform Correction Map.The journal of physical chemistry. B · 2025Article
- Gymnosperm-specific CYP90Js enable biflavonoid biosynthesis and microbial production of amentoflavone.Nature communications · 2025Article
- Exploring the promise and limitations of point-charge-free potentials for hydrocarbon modeling.Scientific reports · 2025Article
- Simulation of Linear and Cyclic Alkanes with Second-Order Møller-Plesset Perturbation Theory through Adaptive Force Matching.Journal of chemical theory and computation · 2024Article
- Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching.The journal of physical chemistry. A · 2022Article
- Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine.ACS physical chemistry Au · 2021Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Force fields for seven small solute molecules, ethanol, 2-methyl-1-propanol, 2-butanol, cyclohexene, tetrahydropyran, 1,4-dioxane, and 1,4-butanediol, in dilute aqueous solutions were created with the adaptive force matching (AFM) method using MP2 or local MP2 as reference. The force fields provide a way to predict the hydration free energies (HFEs) of these molecules with only electronic structure calculations as reference. For six of the seven molecules, the predicted HFEs are in very good agreement with experiments. For 1,4-butanediol, the model created by force matching LMP2 provides a HFE that is too positive. Further investigation suggests that LMP2 may not be sufficiently accurate for computing HFEs for alcohols with AFM. Other properties, such as enthalpy of hydration, diffusion constants, and vibrational spectra, are also computed with the force field developed. The force fields developed by AFM provide a bridge for computing ensemble properties of the reference electronic structure method. With MP2 and LMP2 as reference methods, the computed properties of the small molecular solutes are found to be in good agreement with experiments.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.