Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis.

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 eleme

SUBMITTER: Rybicka PM 

PROVIDER: S-EPMC9400106 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature