ArticleJournal of chemical theory and computation2019
Development and Testing of the OPLS-AA/M Force Field for RNA.
Article in Journal of chemical theory and computation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
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Who cites it
37 citing papers in PubMed.
- Recent advances in coarse-grained simulations of nucleic acid condensation.The Biochemical journal · 2026Review
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- Integrating machine learning-based molecular design with experimental validation for the discovery of EGFR inhibitors in lung cancer.Molecular diversity · 2026Article
- Toward Accurate RNA Folding Thermodynamics: Evaluation of Enhanced Sampling Methods for Force Field Benchmarking.Journal of chemical theory and computation · 2026Article
- Designing bi-layer electrode-electrolyte interfaces with an asymmetric ether to enable wide-temperature lithium metal batteries.Nature communications · 2025Article
- Molecular dynamics study of urea adsorption on nitrogen and phosphorus doped carbon nanotubes for artificial kidney devices.Scientific reports · 2025Article
- Extraction of Macranthoidin B and Dipsacoside B fromACS omega · 2025Article
- A Computationally Efficient Method to Generate Plausible Conformers for Ensemble Docking and Binding Free Energy Calculations.Journal of chemical information and modeling · 2025Article
- Machine learning-based QSAR and structure-based virtual screening guided discovery of novel mIDH1 inhibitors from natural products.Journal of computer-aided molecular design · 2025Article
- Can We Ever Develop an Ideal RNA Force Field? Lessons Learned from Simulations of the UUCG RNA Tetraloop and Other Systems.Journal of chemical theory and computation · 2025Article
- Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.Molecular pharmaceutics · 2025Review
- easyPARM: Automated, Versatile, and Reliable Force Field Parameters for Metal-Containing Molecules with Unique Labeling of Coordinating Atoms.Journal of chemical theory and computation · 2025Article
- Optimizing selectivity via membrane molecular packing manipulation for simultaneous cation and anion screening.Science advances · 2024Article
- Ion Transport at Polymer-Argyrodite Interfaces.ACS applied materials & interfaces · 2024Article
- Review
- Dimerization-dependent serine protease activity of FAM111A prevents replication fork stalling at topoisomerase 1 cleavage complexes.Nature communications · 2024Article
- Effect of Zwitterionic Additives on Solvation and Transport of Sodium and Potassium Cations in (Ethylene Oxide)Nanomaterials (Basel, Switzerland) · 2024Article
- Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations.Journal of chemical theory and computation · 2024Article
- Article
Corrections and comments
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5 authors.
Funding
Abstract
Significant improvements have been made to the OPLS-AA force field for modeling RNA. New torsional potentials were optimized based on density functional theory (DFT) scans at the ωB97X-D/6-311++G(d,p) level for potential energy surfaces of the backbone α and γ dihedral angles. In combination with previously reported improvements for the sugar puckering and glycosidic torsion terms, the new force field was validated through diverse molecular dynamics simulations for RNAs in aqueous solution. Results for dinucleotides and tetranucleotides revealed both accurate reproduction of
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