Computer Folding of Parallel DNA G-Quadruplex: Hitchhiker's Guide to the Conformational Space.

ABSTRACT: Guanine quadruplexes (GQs) play crucial roles in various biological processes, and understanding their folding pathways provides insight into their stability, dynamics, and functions. This knowledge aids in designing therapeutic strategies, as GQs are potential targets for anticancer drugs and other therapeutics. Although experimental and theoretical techniques have provided valuable insights into different stages of the GQ folding, the structural complexity of GQs poses significant challenges, and our understanding remains incomplete. This study introduces a novel computational protocol for folding an entire GQ from single-strand conformation to its native state. By combining two complementary enhanced sampling techniques, we were able to model folding pathways, encompassing a diverse ran

SUBMITTER: Janecek M 

PROVIDER: S-EPMC11628365 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature