ArticleJournal of chemical information and modeling2022
Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB.
Article in Journal of chemical information and modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed, 29 citations in OpenAlex.
- Towards routine accurate electron-density studies of biological macromolecules.Acta crystallographica. Section D, Structural biology · 2026Article
- Hydride and Seek: Comparing Crystallographic Hydride Placement Techniques with an Open-Shell Cobalt Complex.ACS central science · 2026Article
- From atoms to a data bank: optimizing transferability of electron-density symmetry.Acta crystallographica. Section A, Foundations and advances · 2026Article
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- Trifluoromethyl-pyrazole-carboxamides as COX inhibitors: synthesis, microed structural analysis, computational profiling, and biological evaluation.BMC chemistry · 2025Article
- Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement.Structural dynamics (Melville, N.Y.) · 2025Article
- Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition.IUCrJ · 2025Article
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- Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction.Journal of applied crystallography · 2024Article
- Ionisation of atoms determined by kappa refinement against 3D electron diffraction data.Nature communications · 2024Article
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- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
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- TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.Acta crystallographica. Section C, Structural chemistry · 2024Article
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- Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors.IUCrJ · 2024Article
- Exploiting the full potential of cryo-EM maps.BBA advances · 2024Article
- Characterization and Investigation of Novel Benzodioxol Derivatives as Antidiabetic Agents: An In Vitro and In Vivo Study in an Animal Model.Biomolecules · 2023Article
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A fast and accurate operational model of electron density is crucial in many scientific disciplines including crystallography, molecular biology, pharmaceutical, and structural chemistry. In quantum crystallography, the aspherical refinement of crystal structures is becoming increasingly popular because of its accurate description in terms of physically meaningful properties. The transferable aspherical atom model (TAAM) is quick and precise, though it requires a robust algorithm for atom typing and coverage of the most popular atom types present in small organic molecules. Thus, the University at Buffalo Databank (UBDB) has been renamed to the Multipolar Atom Types from Theory and Statistical clustering (MATTS) data bank, broadened, restructured, and implemented into the software DiSCaMB with 651 atom types obtained from 2316 small-molecule crystal structures containing C, H, N, O, P, S, F, Cl, and Br atoms. MATTS2021 data bank now covers most of the small molecules, peptides, RNA, DNA, and some frequently occurring cations and anions in biological, pharmaceutical, and organic materials, including the majority of known crystal structures composed of the above elements. The multipole model parameters (
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