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Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs

Fang, W; Chen, J; Rossi, M; Feng, Y; Li, XZ; Michaelides, A; (2016) Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs. Journal of Physical Chemistry Letters , 7 (11) pp. 2125-2131. 10.1021/acs.jpclett.6b00777. Green open access

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Abstract

Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we use ab initio path integral molecular dynamics to determine the absolute contribution of NQEs to the binding in DNA base pair complexes, arguably the most important hydrogen-bonded systems of all. We find that depending on the temperature, NQEs can either strengthen or weaken the binding within the hydrogen-bonded complexes. As a somewhat counterintuitive consequence, NQEs can have a smaller impact on hydrogen bond strengths at cryogenic temperatures than at room temperature. We rationalize this in terms of a competition of NQEs between low-frequency and high-frequency vibrational modes. Extending this idea, we also propose a simple model to predict the temperature dependence of NQEs on hydrogen bond strengths in general.

Type: Article
Title: Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpclett.6b00777
Publisher version: http://dx.doi.org/10.1021/acs.jpclett.6b00777
Language: English
Additional information: This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/1493401
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