Amyloid Cross-Interactions through the Lens of Simulations: The Case of Aβ-IAPP.

ABSTRACT: While significant progress has been made in developing approaches to study amyloid self-assembly leading to homomeric fibril formation by identical proteins, our understanding of heteromeric cross-interactions formed by different proteins is limited. Understanding such cross-interactions, resulting from cross-seeding and/or coaggregation, is undeniably key due to their occurrence in biology and their implication in diseases. We have developed a new computational approach for the study of heteromeric amyloid cross-interactions in axial stacking, biased molecular dynamics (MD) simulations, followed by conventional MD simulations. The biased MD can mimic, facilitate, and accelerate the cross-interaction process, allowing the cross-interacting entities to adapt their conformations and interact

SUBMITTER: Xenophontos X 

PROVIDER: S-EPMC12536406 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature