ArticleActa crystallographica. Section D, Structural biology2016
Transferable aspherical atom model refinement of protein and DNA structures against ultrahigh-resolution X-ray data.
Article in Acta crystallographica. Section D, Structural biology, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Towards routine accurate electron-density studies of biological macromolecules.Acta crystallographica. Section D, Structural biology · 2026Article
- Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin.IUCrJ · 2026Article
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- Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time-accuracy trade-off.Journal of applied crystallography · 2023Article
- Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB.Journal of chemical information and modeling · 2022Article
- Electron density is not spherical: the many applications of the transferable aspherical atom model.Computational and structural biotechnology journal · 2022Review
- Refinement of organic crystal structures with multipolar electron scattering factors.Acta crystallographica. Section A, Foundations and advances · 2020Article
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- The electrostatic potential of dynamic charge densities.Journal of applied crystallography · 2017Article
- Geometry of guanidinium groups in arginines.Protein science : a publication of the Protein Society · 2016Article
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2 authors.
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Abstract
In contrast to the independent-atom model (IAM), in which all atoms are assumed to be spherical and neutral, the transferable aspherical atom model (TAAM) takes into account the deformed valence charge density resulting from chemical bond formation and the presence of lone electron pairs. Both models can be used to refine small and large molecules, e.g. proteins and nucleic acids, against ultrahigh-resolution X-ray diffraction data. The University at Buffalo theoretical databank of aspherical pseudo-atoms has been used in the refinement of an oligopeptide, of Z-DNA hexamer and dodecamer duplexes, and of bovine trypsin. The application of the TAAM to these data improves the quality of the electron-density maps and the visibility of H atoms. It also lowers the conventional R factors and improves the atomic displacement parameters and the results of the Hirshfeld rigid-bond test. An additional advantage is that the transferred charge density allows the estimation of Coulombic interaction energy and electrostatic potential.
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