ArticleJournal of chemical information and modeling2022
Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis.
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 12 papers.
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Who cites it
12 citing papers in PubMed.
- From atoms to a data bank: optimizing transferability of electron-density symmetry.Acta crystallographica. Section A, Foundations and advances · 2026Article
- Article
- Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin.IUCrJ · 2026Article
- Article
- The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster inJournal of applied crystallography · 2025Article
- 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
- Article
- Current developments and trends in quantum crystallography.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules.Acta crystallographica. Section C, Structural chemistry · 2024Article
- Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB.Journal of chemical information and modeling · 2022Article
- Theoretical 3D electron diffraction electrostatic potential maps of proteins modeled with a multipolar pseudoatom data bank.Acta crystallographica. Section D, Structural biology · 2022Article
- Electron density is not spherical: the many applications of the transferable aspherical atom model.Computational and structural biotechnology journal · 2022Review
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Abstract
The multipole model (MM) uses an aspherical approach to describe electron density and can be used to interpret data from X-ray diffraction in a more accurate manner than using the spherical approximation. The MATTS (multipolar atom types from theory and statistical clustering) data bank gathers MM parameters specific for atom types in proteins, nucleic acids, and organic molecules. However, it was not fully understood how the electron density of particular atoms responds to their surroundings and which factors describe the electron density in molecules within the MM. In this work, by applying clustering using descriptors available in the MATTS data bank, that is, topology and multipole parameters, we found the topology features with the biggest impact on the multipole parameters: the element of the central atom, the number of first neighbors, and planarity of the group. The similarities in the spatial distribution of electron density between and within atom type classes revealed distinct and unique atom types. The quality of existing types can be improved by adding better parametrization, definitions, and local coordinate systems. Future development of the MATTS data bank should lead to a wider range of atom types necessary to construct the electron density of any molecule.
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