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DNA deformations play crucial roles in many biological processes and materialapplications. During DNA deformation, DNA structural parameters often exhibitnon-trivial and counterintuitive couplings, such as the twist-stretch andtwist-bending couplings. Here, we reveal an unexpectedly strong negativetwist-diameter coupling through the synergy of magnetic-tweezers experiments,atomistic molecular dynamics simulations, and theoretical calculations. Inexperiments, the DNA twist angle always increases with the concentration ofNaCl, KCl, or RbCl. Our simulations quantitatively reproduce salt-induced twistchanges and reveal the underlying physical mechanism: the reduction of DNAdiameter under a high salt concentration leads to the increase in DNA twistangle through a strong negative twist-diameter coupling. The twist-diametercoupling is mediated by two dihedral angles in DNA structure and the couplingconstant is 4.5 kBT/(deg nm) for one base-pair. Based on this couplingconstant, we predict the temperature-dependence of DNA twist -0.0102 deg/K perbp, which agrees with our and previous experimental results. Our analysissuggests that the twist-diameter coupling is a common driving force for salt-and temperature-induced DNA twist changes.

Twist-diameter coupling drives DNA twist changes by salt and temperature