ArticleJournal of molecular modeling2022
Non-covalent interactions from a Quantum Chemical Topology perspective.
Article in Journal of molecular modeling, 2022. 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, 61 citations in OpenAlex.
- Theoretical investigation of the adsorption and sensing behavior of cephapirin on transition metal doped gallium nitride single-walled nanotubes.Scientific reports · 2026Article
- A DFT investigation on the chemisorption mechanism and coordinate bonding of chromium by polyphenol-silica composites: insights from NCI and QTAIM analyses.Journal of molecular modeling · 2026Article
- Assessment of Energy Effects DeterminingACS physical chemistry Au · 2026Article
- On the transferability of pure electron correlation of quantum topologically defined molecular fragments at the CCSD(T) level.Structural chemistry · 2026Article
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- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson-Crick/Hoogsteen Base Pairs: A Computational Analysis.ACS omega · 2024Article
- Application of Recurrence Plot Analysis to Examine Dynamics of Biological Molecules on the Example of Aggregation of Seed Mucilage Components.Entropy (Basel, Switzerland) · 2024Article
- Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study.Molecules (Basel, Switzerland) · 2024Article
- Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NORSC advances · 2024Article
- Insights into the Effect of Charges on Hydrogen Bonds.International journal of molecular sciences · 2024Article
- Article
- Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide.Journal of chemical theory and computation · 2023Article
- How deeply should we analyze non-covalent interactions?Journal of molecular modeling · 2023Article
- The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study.Pharmaceuticals (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
1 author at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
About half a century after its little-known beginnings, the quantum topological approach called QTAIM has grown into a widespread, but still not mainstream, methodology of interpretational quantum chemistry. Although often confused in textbooks with yet another population analysis, be it perhaps an elegant but somewhat esoteric one, QTAIM has been enriched with about a dozen other research areas sharing its main mathematical language, such as Interacting Quantum Atoms (IQA) or Electron Localisation Function (ELF), to form an overarching approach called Quantum Chemical Topology (QCT). Instead of reviewing the latter's role in understanding non-covalent interactions, we propose a number of ideas emerging from the full consequences of the space-filling nature of topological atoms, and discuss how they (will) impact on interatomic interactions, including non-covalent ones. The architecture of a force field called FFLUX, which is based on these ideas, is outlined. A new method called Relative Energy Gradient (REG) is put forward, which is able, by computation, to detect which fragments of a given molecular assembly govern the energetic behaviour of this whole assembly. This method can offer insight into the typical balance of competing atomic energies both in covalent and non-covalent case studies. A brief discussion on so-called bond critical points is given, highlighting concerns about their meaning, mainly in the arena of non-covalent interactions.
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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.