DEER-PREdict: Software for efficient calculation of spin-labeling EPR and NMR data from conformational ensembles.

ABSTRACT: Owing to their plasticity, intrinsically disordered and multidomain proteins require descriptions based on multiple conformations, thus calling for techniques and analysis tools that are capable of dealing with conformational ensembles rather than a single protein structure. Here, we introduce DEER-PREdict, a software program to predict Double Electron-Electron Resonance distance distributions as well as Paramagnetic Relaxation Enhancement rates from ensembles of protein conformations. DEER-PREdict uses an established rotamer library approach to describe the paramagnetic probes which are bound covalently to the protein.DEER-PREdict has been designed to operate efficiently on large conformational ensembles, such as those generated by molecular dynamics simulation, to facilitate the validati

SUBMITTER: Tesei G 

PROVIDER: S-EPMC7857587 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature