Multiple conformational states assembly of multidomain proteins using evolutionary algorithm based on structural analogues and sequential homologues.

ABSTRACT: With the breakthrough of AlphaFold2, nearly all single-domain protein structures can be built at experimental resolution. However, accurate modelling of full-chain structures of multidomain proteins, particularly all relevant conformations for those with multiple states remain challenging. In this study, we develop a multidomain protein assembly method, M-SADA, for assembling multiple conformational states. In M-SADA, a multiple population-based evolutionary algorithm is proposed to sample multiple conformational states under the guidance of multiple energy functions constructed by combining homologous and analogous templates with inter-domain distances predicted by deep learning. On a developed benchmark dataset containing 72 multidomain proteins with multiple conformational states, the p

SUBMITTER: Peng C 

PROVIDER: S-EPMC12869773 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature