Accurate Generation of Conformational Ensembles for Intrinsically Disordered Proteins with IDPFold.

ABSTRACT: Intrinsically disordered proteins (IDPs) play pivotal roles in various biological functions whose dynamic structures are closely associated with many human diseases, including cancer, diabetes, and Alzheimer disease. Structural investigations of IDPs typically involve a combination of molecular dynamics (MD) simulations and experimental data to mitigate intrinsic biases in simulation methods. However, the high computational cost of these simulations and the limited availability of experimental data significantly restrict their applicability. Despite the recent advancements in structure prediction for structured proteins, understanding the conformational properties of IDPs remains challenging, partly due to the poor conservation of disordered protein sequences and the scarcity of experiment

SUBMITTER: Zhu J 

PROVIDER: S-EPMC12752595 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature