ArticleThe journal of physical chemistry. B2017
Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization.
Article in The journal of physical chemistry. B, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Decoding Sulfur-Containing Aroma Compounds in Foods: From Key Odorant Mapping to Structure-Odor Mechanisms and Flavor Design.Foods (Basel, Switzerland) · 2026Review
- Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin-Receptor Interface.Journal of chemical information and modeling · 2025Article
- Monte Carlo simulations for free energies of hydration: Past to present.The Journal of chemical physics · 2024Article
- The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling.The journal of physical chemistry. B · 2024Article
- Article
- Simulations of Amyloid-Forming Peptides in the Crystal State.The protein journal · 2023Article
- Reactivity properties of the HOSO and HSOJournal of molecular modeling · 2023Article
- Weak Interactions in Dimethyl Sulfoxide (DMSO)-Tertiary Amide Solutions: The Versatility of DMSO as a Solvent.The journal of physical chemistry. B · 2023Article
- Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields.Journal of chemical theory and computation · 2022Article
- Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails.Journal of chemical theory and computation · 2020Article
- Article
- Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s.Journal of cheminformatics · 2019Article
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4 authors.
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Abstract
The atomic point-charge model used in most molecular mechanics force fields does not represent well the electronic anisotropy that is featured in many directional noncovalent interactions. Sulfur participates in several types of such interactions with its lone pairs and σ-holes. The current study develops a new model, via the addition of off-atom charged sites, for a variety of sulfur compounds in the OPLS-AA and OPLS/CM5 force fields to address the lack of charge anisotropy. Parameter optimization is carried out to reproduce liquid-state properties, torsional and noncovalent energetics from reliable quantum mechanical calculations, and electrostatic potentials. Significant improvements are obtained for computed free energies of hydration, reducing the mean unsigned errors from ca. 1.4 to 0.4-0.7 kcal/mol. Enhanced accuracy in directionality and energetics is also obtained for molecular complexes with sulfur-containing hydrogen and halogen bonds. Moreover, the new model reproduces the unusual conformational preferences of sulfur-containing compounds with 1,4-intramolecular chalcogen bonds. Transferability of the new force field parameters to cysteine and methionine is verified via molecular dynamic simulations of blocked dipeptides. The study demonstrates the effectiveness of using off-atom charge sites to address electronic anisotropy, and provides a parametrization methodology that can be applied to other systems.
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