Phanto-IDP: compact model for precise intrinsically disordered protein backbone generation and enhanced sampling.

ABSTRACT: The biological function of proteins is determined not only by their static structures but also by the dynamic properties of their conformational ensembles. Numerous high-accuracy static structure prediction tools have been recently developed based on deep learning; however, there remains a lack of efficient and accurate methods for exploring protein dynamic conformations. Traditionally, studies concerning protein dynamics have relied on molecular dynamics (MD) simulations, which incur significant computational costs for all-atom precision and struggle to adequately sample conformational spaces with high energy barriers. To overcome these limitations, various enhanced sampling techniques have been developed to accelerate sampling in MD. Traditional enhanced sampling approaches like replica

SUBMITTER: Zhu J 

PROVIDER: S-EPMC10783862 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature