Pathfinder: Protein folding pathway prediction based on conformational sampling.

ABSTRACT: The study of protein folding mechanism is a challenge in molecular biology, which is of great significance for revealing the movement rules of biological macromolecules, understanding the pathogenic mechanism of folding diseases, and designing protein engineering materials. Based on the hypothesis that the conformational sampling trajectory contain the information of folding pathway, we propose a protein folding pathway prediction algorithm named Pathfinder. Firstly, Pathfinder performs large-scale sampling of the conformational space and clusters the decoys obtained in the sampling. The heterogeneous conformations obtained by clustering are named seed states. Then, a resampling algorithm that is not constrained by the local energy basin is designed to obtain the transition probabilities o

SUBMITTER: Huang Z 

PROVIDER: S-EPMC10513300 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature