ArticleJournal of chemical theory and computation2020
Explicit Representation of Cation-π Interactions in Force Fields with 1/
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Molecular determinants of arginine versus lysine cation-π interactions in biomolecular condensates.Communications chemistry · 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
- Molecular Dynamics Reveals Unique Distal Histidine Positions and Interfacial Transitions of Fish and Mammalian Deoxyhemoglobin at Post-mortem pH.Journal of agricultural and food chemistry · 2025Article
- Cation-π Interactions in Biomolecular Contexts by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation.The journal of physical chemistry. B · 2025Article
- Solvent Effect on Cation⊗3π Interactions: A First-Principles Study.Molecules (Basel, Switzerland) · 2024Article
- Aromatic Residues in Proteins: Re-Evaluating the Geometry and Energetics of π-π, Cation-π, and CH-π Interactions.The journal of physical chemistry. B · 2024Article
- Simulating Metal-Imidazole Complexes.Journal of chemical theory and computation · 2024Article
- Histidine in Proteins: pH-Dependent Interplay between π-π, Cation-π, and CH-π Interactions.Journal of chemical theory and computation · 2024Article
- Information-Rich, Dual-FunctionJournal of the American Chemical Society · 2023Article
- Refinement of the Optimized Potentials for Liquid Simulations Force Field for Thermodynamics and Dynamics of Liquid Alkanes.The journal of physical chemistry. B · 2022Article
- Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies.ACS medicinal chemistry letters · 2022Article
- Molecular interactions contributing to FUS SYGQ LC-RGG phase separation and co-partitioning with RNA polymerase II heptads.Nature structural & molecular biology · 2021Article
- Cation-π Interactions and their Functional Roles in Membrane Proteins.Journal of molecular biology · 2021Review
- Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant.Tetrahedron letters · 2021Article
- Potency- and Selectivity-Enhancing Mutations of Conotoxins for Nicotinic Acetylcholine Receptors Can Be Predicted Using Accurate Free-Energy Calculations.Marine drugs · 2021Article
- Biomolecular Condensates: Sequence Determinants of Phase Separation, Microstructural Organization, Enzymatic Activity, and Material Properties.The journal of physical chemistry. B · 2021Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The binding energies for cation-π complexation are underestimated by traditional fixed-charge force fields owing to their lack of explicit treatment of ion-induced dipole interactions. To address this deficiency, an explicit treatment of cation-π interactions has been introduced into the OPLS-AA force field. Following prior work with atomic cations, it is found that cation-π interactions can be handled efficiently by augmenting the usual 12-6 Lennard-Jones potentials with 1/
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Registered trials
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