Functional Protein Dynamics Directly from Sequences.

ABSTRACT: The sequence correlations within a protein multiple sequence alignment are routinely being used to predict contacts within its structure, but here we point out that these data can also be used to predict a protein's dynamics directly. The elastic network protein dynamics models rely directly upon the contacts, and the normal modes of motion are obtained from the decomposition of the inverse of the contact map. To make the direct connection between sequence and dynamics, it is necessary to apply coarse-graining to the structure at the level of one point per amino acid, which has often been done, and protein coarse-grained dynamics from elastic network models has been highly successful, particularly in representing the large-scale motions of proteins that usually relate closely to their func

SUBMITTER: Jia K 

PROVIDER: S-EPMC10009744 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature