Approximating conformational Boltzmann distributions with AlphaFold2 predictions.

ABSTRACT: Protein dynamics are intimately tied to biological function and can enable processes such as signal transduction, enzyme catalysis, and molecular recognition. The relative free energies of conformations that contribute to these functional equilibria are evolved for the physiology of the organism. Despite the importance of these equilibria for understanding biological function and developing treatments for disease, the computational and experimental methods capable of quantifying them are limited to systems of modest size. Here, we demonstrate that AlphaFold2 contact distance distributions can approximate conformational Boltzmann distributions, which we evaluate through examination of the joint probability distributions of inter-residue contact distances along functionally relevant collecti

SUBMITTER: Brown BP 

PROVIDER: S-EPMC10441281 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature