Guanine-rich sequences of DNA can fold into four-stranded, ion-stabilized complexes called guanine–quadruplexes, or G-Quadruplexes (G4s). These non-Watson-Crick nucleic acid structures are important conformational “knots” in genes, and are abundant in telomeres, and may play a role in initiating DNA replication and cancer cell proliferation, and thus are potentially important targets for anti-cancer drugs that might interfere with the replication process. We will present  the results of a coordinated combination of various computer simulations using traditional and polarizable force fields to characterize the interactions of water with the G4, TBA-15, and the impact that water has on the stability.

Molecular dynamics study of TBA-15 with traditional and polarizable force fields

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.