It is well known that guanine-rich sequences of DNA folded into tetrameric non-Watson-Crick structures may play a role in initiating DNA replication and cancer cell proliferation. A detailed understanding of their structural and hydration behavior would contribute greatly to the rational design of anti-cancer drugs that might interfere with the quadruplexes function in the replication process. We report here a series of microsecond time scale explicit solvent molecular dynamics simulations to gain insight into the structural and hydration behavior of the TBA-15 quadruplex.  Of particular interest was to investigate how water interacts with the quadruplex and its role in the central ion exchange.

Molecular dynamics study of the structural and hydration behavior of TBA-15

ACS Fall 2021

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