ArticleChemical science2020
Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions.
Article in Chemical science, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
21 citing papers in PubMed.
- Chiral HPLC Separation of Phosphonothrixin and Phosphonate Derivatives and Electronic Circular Dichroism Characterization of the Isolated Enantiomers.Electrophoresis · 2026Article
- Article
- Prediction of Protein-Ligand Binding Affinities Using Atomic Surface Site Interaction Points.Journal of chemical information and modeling · 2026Article
- Solvation strategies for free-energy calculations in a halogen-bonded complex: implicit, explicit, and machine learning approaches.Chemical science · 2025Article
- Development of Drug-in-Adhesive Patch Formulation for Transdermal Delivery of Pelubiprofen.Pharmaceutics · 2025Article
- Beyond Deshielding: NMR Evidence of Shielding in Hydridic and Protonic Hydrogen Bonds.Journal of chemical theory and computation · 2025Article
- Striking Impact of Solvent Polarity on the Strength of Hydrogen-Bonded Complexes: A Nexus Between Theory and Experiment.Angewandte Chemie (International ed. in English) · 2025Article
- Ultrasonic Control of Polymer-Capped Plasmonic Molecules.ACS nano · 2024Article
- Solvation-Enhanced Salt Bridges.Journal of the American Chemical Society · 2024Article
- Transcending Lifshitz Theory: Reliable Prediction of Adhesion Forces between Hydrocarbon Surfaces in Condensed Phases Using Molecular Contact Thermodynamics.Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Aromatic-Carbonyl Interactions as an Emerging Type of Non-Covalent Interactions.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Solvent effects in anion recognition.Nature reviews. Chemistry · 2024Review
- An atomic surface site interaction point description of non-covalent interactions.Chemical science · 2023Article
- Enzyme-like polyene cyclizations catalyzed by dynamic, self-assembled, supramolecular fluoro alcohol-amine clusters.Nature communications · 2023Article
- Computational modeling to assist in the discovery of supramolecular materials.Annals of the New York Academy of Sciences · 2022Review
- Article
- SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications.Journal of chemical information and modeling · 2021Article
- An empirical model for solvation based on surface site interaction points.Chemical science · 2021Article
- Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly.The journal of physical chemistry. B · 2021Article
- Solute-Solvent Interactions in Modern Physical Organic Chemistry: Supramolecular Polymers as a Muse.Journal of the American Chemical Society · 2020Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Solvation has profound effects on the behaviour of supramolecular systems, but the effects can be difficult to predict even at a qualitative level. Functional group interaction profiles (FGIPs) provide a simple visual method for understanding how solvent affects the free energy contribution due to a single point interaction, such as a hydrogen bond, between two solute functional groups. A generalised theoretical approach has been developed, which allows calculation of FGIPs for any solvent or solvent mixture, and FGIPs for 300 different solvents have been produced, providing a comprehensive description of solvent effects on non-covalent chemistry. The free energy calculations have been validated using experimental measurements of association constants for hydrogen bonded complexes in multiple solvent mixtures. The calculated FGIPs provide good descriptions of the solvation of polar solutes, solvophobic interactions between non-polar solutes in polar solvents like water, and preferential solvation in solvent mixtures. Applications are explored of the use of FGIPs in drug design, for optimising receptor-ligand interactions, and in enantioselective catalysis for solvent selection to optimise selectivity.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.