Using graphlet degree vectors to predict atomic displacement parameters in protein structures.

ABSTRACT: In structural biology, atomic displacement parameters, commonly used in the form of B values, describe uncertainties in atomic positions. Their distribution over the structure can provide hints on local structural reliability and mobility. A spatial macromolecular model can be represented by a graph whose nodes are atoms and whose edges correspond to all interatomic contacts within a certain distance. Small connected subgraphs, called graphlets, provide information about the wiring of a particular atom. The multiple linear regression approach based on this information aims to predict a distribution of values of isotropic atomic displacement parameters (B values) within a protein structure, given the atomic coordinates and molecular packing. By modeling the dynamic component of atomic uncer

SUBMITTER: Praznikar J 

PROVIDER: S-EPMC10833351 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature