ArticleJournal of chemical information and modeling2021
Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.
Article in Journal of chemical information and modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 111 papers.
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111 citing papers in PubMed.
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- Destabilization of Structured RNAs by OPC and TIP4PD Water Models.Journal of chemical theory and computation · 2026Article
- A Transferable Force Field for Simulating Adsorption in Metal-Organic Frameworks with Open Metal Sites Based on the 12-6-4 Lennard-Jones Potential.Journal of chemical information and modeling · 2026Article
- Structural and computational analysis of monkeypox virus methyltransferase: dynamic inhibition mechanisms and their implications for antiviral design.Molecular diversity · 2026Article
- Somatic hypermutation patterns are shaped by both motif position and sequence grammar.The EMBO journal · 2026Article
- Role of Water Models in Simulations of Ion Conduction in Potassium Channels.Journal of chemical theory and computation · 2026Article
- Discovery of thiadiazole-based small-molecule inhibitors of SARS-CoV-2 spike-ACE2 interaction through integrated computational prediction and experimental validation.Scientific reports · 2026Article
- Boswellic Acid Derived Molecules as SARS-Cov-2 Spike Protein Inhibitors: A Comprehensive Virtual Screening, Triplicate Molecular Dynamic Simulation and Biochemical Validation.Current medicinal chemistry · 2026Article
- System immunoinformatics-based design of a multi-epitope vaccine candidate against La Crosse virus.PloS one · 2026Article
51 more citing papers are in PubMed but not listed here.
Corrections and comments
- Erratum issued
Authors and funding
5 authors.
Funding
Abstract
Monovalent ions play significant roles in various biological and material systems. Recently, four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB), with significantly improved descriptions of condensed phase water, have been developed. The pairwise interaction between the metal ion and water necessitates the development of ion parameters specifically for these water models. Herein, we parameterized the 12-6 and the 12-6-4 nonbonded models for 12 monovalent ions with the respective four new water models. These monovalent ions contain eight cations including alkali metal ions (Li
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