ArticleAngewandte Chemie (International ed. in English)2025
A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy.
Article in Angewandte Chemie (International ed. in English), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Local Energy Decomposition of Intramolecular Interactions: The CovaLED Approach and Its Application to Molecular Recognition in Biomolecular Assemblies.ACS central science · 2026Article
- Covalent drug rescue of multiple p53 mutants by stabilizing vinyl sulfone fragments hints to a specific refolding mechanism for R282W.Protein science : a publication of the Protein Society · 2026Article
- Probing Weak Halogen Bonding in Aqueous Solution.Journal of the American Chemical Society · 2026Article
- Design of Optical Transducer for Recognition of Biomolecular Interactions between Bacterial Lipopolysaccharides and Amino Acids.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions.Journal of chemical information and modeling · 2025Article
- A Quantum Chemical Method for Dissecting London Dispersion Energy into Atomic Building Blocks.ACS central science · 2025Article
- A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy.Angewandte Chemie (International ed. in English) · 2025Article
- An efficient and flexible approach for local distortion: distortion distribution analysis enabled by fragmentation.Chemical science · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
We introduce the fragment-pairwise Local Energy Decomposition (fp-LED) scheme for precise quantification of individual interactions contributing to the binding energy of arbitrary chemical entities, such as protein-ligand binding energies, lattice energies of molecular crystals, or association energies of large biomolecular assemblies. Using fp-LED, we can assess whether the contribution to the binding energy arising from noncovalent interactions between pairs of molecular fragments in any chemical system is attractive or repulsive, and accurately quantify its magnitude at the coupled cluster level - commonly considered as the "gold standard" of computational chemistry. Such insights are crucial for advancing molecular and material design strategies in fields like catalysis and therapeutic development. Illustrative applications across diverse fields demonstrate the versatility and accuracy of this theoretical framework, promising profound implications for fundamental understanding and practical applications.
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Registered trials
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