ArticleJournal of computational chemistry2016
Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field.
Article in Journal of computational chemistry, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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13 citing papers in PubMed, 41 citations in OpenAlex.
- Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects.Chemical science · 2023Article
- On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces.Interface focus · 2020Article
- A fast and high-quality charge model for the next generation general AMBER force field.The Journal of chemical physics · 2020Article
- Article
- Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields.Journal of chemical theory and computation · 2020Article
- Anharmonic Molecular Motion Drives Resonance Energy Transfer inFrontiers in chemistry · 2020Article
- GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions.ADMET & DMPK · 2020Article
- Applicability of a thermodynamic cycle approach for a force field parametrization targeting non-aqueous solvation free energies.Journal of computer-aided molecular design · 2020Article
- Delfos: deep learning model for prediction of solvation free energies in generic organic solvents.Chemical science · 2019Article
- Study of the Wilcox torsion balance in solution for a Tröger's base derivative with hexyl-and heptyl substituents using a combined molecular mechanics and quantum chemistry approach.Journal of molecular modeling · 2019Article
- Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics.Journal of computer-aided molecular design · 2019Review
- Toward Learned Chemical Perception of Force Field Typing Rules.Journal of chemical theory and computation · 2019Article
- Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field.Journal of computational chemistry · 2016Article
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3 authors at 1 institution in 1 country.
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Abstract
The effects of electronic polarization in biomolecular interactions will differ depending on the local dielectric constant of the environment, such as in solvent, DNA, proteins, and membranes. Here the performance of the AMOEBA polarizable force field is evaluated under nonaqueous conditions by calculating the solvation free energies of small molecules in four common organic solvents. Results are compared with experimental data and equivalent simulations performed with the GAFF pairwise-additive force field. Although AMOEBA results give mean errors close to "chemical accuracy," GAFF performs surprisingly well, with statistically significantly more accurate results than AMOEBA in some solvents. However, for both models, free energies calculated in chloroform show worst agreement to experiment and individual solutes are consistently poor performers, suggesting non-potential-specific errors also contribute to inaccuracy. Scope for the improvement of both potentials remains limited by the lack of high quality experimental data across multiple solvents, particularly those of high dielectric constant. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
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