Enhancing Conformational Sampling for Intrinsically Disordered and Ordered Proteins by Variational Autoencoder.

ABSTRACT: Intrinsically disordered proteins (IDPs) account for more than 50% of the human proteome and are closely associated with tumors, cardiovascular diseases, and neurodegeneration, which have no fixed three-dimensional structure under physiological conditions. Due to the characteristic of conformational diversity, conventional experimental methods of structural biology, such as NMR, X-ray diffraction, and CryoEM, are unable to capture conformational ensembles. Molecular dynamics (MD) simulation can sample the dynamic conformations at the atomic level, which has become an effective method for studying the structure and function of IDPs. However, the high computational cost prevents MD simulations from being widely used for IDPs conformational sampling. In recent years, significant progress has

SUBMITTER: Zhu JJ 

PROVIDER: S-EPMC10138423 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature