ArticlePhysical chemistry chemical physics : PCCP2021
Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies.
Article in Physical chemistry chemical physics : PCCP, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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21 citing papers in PubMed.
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- AI fragmentation-based optimization of Sorafenib derivatives targeting VEGFR2 for angiogenesis-related pathologies: a structure-based in-silico study.Scientific reports · 2026Article
- Thermophysical properties of 5-methylfurfural with alcohol additives: Toward efficient and sustainable biofuel blends.iScience · 2026Article
- Carvacrol from Moringa oleifera as a potential antidiabetic agent using integrated in-silico approach inhibiting TCF7L2.Scientific reports · 2026Article
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- gmx_ffconv: A Fast, User-Friendly Semi-Automated All-Atom Force Field Converter for GROMACS.Journal of chemical information and modeling · 2025Article
- Sulforaphane-Rich Broccoli Sprout Extract Promotes Hair Regrowth in an Androgenetic Alopecia Mouse Model via Enhanced Dihydrotestosterone Metabolism.International journal of molecular sciences · 2025Article
- Revealing the Folding of Single-Chain Polymeric Nanoparticles at the Atomistic Scale by Combining Computational Modeling and X-ray Scattering.ACS macro letters · 2025Article
- A head-to-head comparison of MM/PBSA and MM/GBSA in predicting binding affinities for the CBJournal of molecular modeling · 2024Article
- Comparative assessment of physics-based in silico methods to calculate relative solubilities.Journal of computer-aided molecular design · 2024Article
- The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling.The journal of physical chemistry. B · 2024Article
- Review
- Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state.Journal of computer-aided molecular design · 2023Article
- An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation.Journal of chemical information and modeling · 2023Review
- Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.Journal of chemical information and modeling · 2022Article
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Abstract
Experimental solvation free energies are nowadays commonly included as target properties in the validation of condensed-phase force fields, sometimes even in their calibration. In a previous article [Kashefolgheta et al., J. Chem. Theory. Comput., 2020, 16, 7556-7580], we showed how the involved comparison between experimental and simulation results could be made more systematic by considering a full matrix of cross-solvation free energies . For a set of N molecules that are all in the liquid state under ambient conditions, such a matrix encompasses N×N entries for considering each of the N molecules either as solute (A) or as solvent (B). In the quoted study, a cross-solvation matrix of 25 × 25 experimental value was introduced, considering 25 small molecules representative for alkanes, chloroalkanes, ethers, ketones, esters, alcohols, amines, and amides. This experimental data was used to compare the relative accuracies of four popular condensed-phase force fields, namely GROMOS-2016H66, OPLS-AA, AMBER-GAFF, and CHARMM-CGenFF. In the present work, the comparison is extended to five additional force fields, namely GROMOS-54A7, GROMOS-ATB, OPLS-LBCC, AMBER-GAFF2, and OpenFF. Considering these nine force fields, the correlation coefficients between experimental values and simulation results range from 0.76 to 0.88, the root-mean-square errors (RMSEs) from 2.9 to 4.8 kJ mol
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