Bayesian inference of protein conformational ensembles from limited structural data.

ABSTRACT: Many proteins consist of folded domains connected by regions with higher flexibility. The details of the resulting conformational ensemble play a central role in controlling interactions between domains and with binding partners. Small-Angle Scattering (SAS) is well-suited to study the conformational states adopted by proteins in solution. However, analysis is complicated by the limited information content in SAS data and care must be taken to avoid constructing overly complex ensemble models and fitting to noise in the experimental data. To address these challenges, we developed a method based on Bayesian statistics that infers conformational ensembles from a structural library generated by all-atom Monte Carlo simulations. The first stage of the method involves a fast model selection bas

SUBMITTER: Potrzebowski W 

PROVIDER: S-EPMC6312354 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature