IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States.

ABSTRACT: The power of structural information for informing biological mechanisms is clear for stable folded macromolecules, but similar structure-function insight is more difficult to obtain for highly dynamic systems such as intrinsically disordered proteins (IDPs) which must be described as structural ensembles. Here, we present IDPConformerGenerator, a flexible, modular open-source software platform for generating large and diverse ensembles of disordered protein states that builds conformers that obey geometric, steric, and other physical restraints on the input sequence. IDPConformerGenerator samples backbone phi (φ), psi (ψ), and omega (ω) torsion angles of relevant sequence fragments from loops and secondary structure elements extracted from folded protein structures in the RCSB Protein Data

SUBMITTER: Teixeira JMC 

PROVIDER: S-EPMC9465686 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature