Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 7, Issue 11, Pages 2125-2131Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b00777
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Funding
- European Research Council under the European Union's Seventh Framework Programme (FP)/ERC Grant [616121]
- Royal Society
- German Research Foundation (DFG) [RO 4637/1-1]
- National Science Foundation of China [11275008, 11422431]
- China Postdoctoral Science Foundation [2014M550005]
- EPSRC [EP/L000202]
- Engineering and Physical Sciences Research Council [EP/L000202/1] Funding Source: researchfish
- EPSRC [EP/L000202/1] Funding Source: UKRI
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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.
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