Abstract. The lack of robust and tunable redox reporters continues to hinder the development of high-performance electrochemical biosensors. In this work,

Communications Chemistry, Published online: 10 March 2026; doi:10.1038/s42004-026-01960-5Although the use of small molecules as fluorescent markers for detecting different DNA conformations has been explored extensively, achieving specific structural relationships between probe and DNA conformations remains challenging. Here, the authors present a computational protocol for identifying the specific combination of probe conformations that enables a selective probe–DNA binding mechanism in a recently proposed fluorescent marker, QCy(MeBT)₃, capable of simultaneously recognizing both B-DNA and G-quadruplex DNA through distinct emission signatures.