ArticleBiophysical journal2026
Quantum tunneling in DNA methylation: A computational study using QM/MM and molecular dynamics.
Article in Biophysical journal, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
DNA methylation is a central epigenetic modification regulating gene expression, chromatin structure, and disease progression. Although commonly treated as a thermally activated enzymatic process, quantum tunneling can contribute to methyl transfer in DNA methyltransferases (DNMTs). We present a multiscale computational study combining density functional theory (DFT), hybrid quantum mechanics/molecular mechanics (QM/MM), and tunneling formalisms-Wentzel-Kramers-Brillouin (WKB) analysis as a baseline and ring-polymer instanton (RPI) theory with instanton-Hessian refinement-applied to a Morse-fitted reaction coordinate. Near-well curvature and width are extracted from an enzyme-aligned scan and used to interpret bead-converged RPI actions and kinetic isotope effects (KIEs). In the absence of enzymatic facilitation, WKB predicts negligible tunneling probabilities and astronomically long timescales, underscoring the necessity of a quantum mechanical treatment that includes the catalytic environment. Near the minimum, a quadratic fit gives ξ
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