IDP ensemble

Latest highlighted research

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

Structure-function insights are challenging 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, highly-competitive, and 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 Bank and builds side chains from robust Monte Carlo algorithms using expanded rotamer libraries. Read more…