Predicting Protein-Peptide Complex Structures by Accounting for Peptide Flexibility and the Physicochemical Environment.

ABSTRACT: Predicting protein-peptide complex structures is crucial to the understanding of a vast variety of peptide-mediated cellular processes and to peptide-based drug development. Peptide flexibility and binding mode ranking are the two major challenges for protein-peptide complex structure prediction. Peptides are highly flexible molecules, and therefore, brute-force modeling of peptide conformations of interest in protein-peptide docking is beyond current computing power. Inspired by the fact that the protein-peptide binding process is like protein folding, we developed a novel strategy, named MDockPeP2, which tries to address these challenges using physicochemical information embedded in abundant monomeric proteins with an exhaustive search strategy, in combination with an integrated global s

SUBMITTER: Xu X 

PROVIDER: S-EPMC9020583 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature