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Quantum and classical effects in DNA point mutations: Watson–Crick tautomerism in AT and GC base pairs

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Slocombe, L., Al-Khalili, J. S., Sacchi, M.·2021·Physical Chemistry Chemical Physics
DOI 10.1039/d0cp05781a
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Abstract

Proton transfer along the hydrogen bonds of DNA can lead to the creation of short-lived, but biologically relevant point mutations that can further lead to gene mutation and, potentially, cancer.

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  • The tautomeric state A*-T* is extremely unstable, with a fleetingly short lifetime, and therefore not as likely to play a role in mutagenesis.

    “Our decision to study G-C rather than A-T is because the tautomeric state, A*-T*, is extremely unstable, with a fleetingly short lifetime, and therefore not as likely to play a role in mutagenesis 4,5,7,13 .”

    From An open quantum systems approach to proton tunnelling in DNA (2022) · cites this paper as [4]

  • Computational studies suggest that the monomeric form of the tautomers are stable and extremely long-lived due to their prohibitively large reaction barriers.

    “On the other hand, computational studies suggest that the monomeric form of the tautomers are stable and extremely longlived due to their prohibitively large reaction barriers 4,13,48,49 .”

    From An open quantum systems approach to proton tunnelling in DNA (2022) · cites this paper as [4]

  • Based on previous evaluations of tunnelling in this system, the tautomeric population of the monomeric forms is unlikely to see any meaningful change while in transit from the helicase until it matches another base pair.

    “Based on previous evaluations 4 of tunnelling in this system, we expect that the tautomeric population of the monomeric forms are unlikely to see any meaningful change while in transit from the helicase until it matches another base pair.”

    From An open quantum systems approach to proton tunnelling in DNA (2022) · cites this paper as [4]

  • In our case, at the transition state, the motion of a single proton dominates.

    “In our case, at the transition state, the motion of a single proton dominates 4 .”

    From An open quantum systems approach to proton tunnelling in DNA (2022) · cites this paper as [4]

  • The double proton transfer reaction can be described as a PES obtained from ab initio quantum chemical methods.

    “The double proton transfer reaction can be described as a PES obtained from ab initio quantum chemical methods (determined in Ref. 4 -see discussions of the calculations within).”

    From An open quantum systems approach to proton tunnelling in DNA (2022) · cites this paper as [4]

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Cited by

Sorted by citations

Authors
Slocombe, L., Al-Khalili, J. S., & Sacchi, M.
Affiliations
  • Leverhulme Trust (GB)
  • University of Surrey (GB)
Corresponding author
Slocombe, L.
ORCID
Venue
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Published
2021
Volume
23
Issue
7
Pages
4141-4150
ISSN
  • 1463-9076 (ISSN-L)
  • 1463-9084
DOI
10.1039/d0cp05781a
OpenAlex
W3128421095
Cited by
80
References
3
Citations by year
2026: 15 · 2025: 19 · 2024: 8 · 2023: 19 · 2022: 14 · 2021: 5
FWCI
3.61
Type
journal article
Language
en
Open access
Licence
Locations
  • Physical Chemistry Chemical Physics (publishedVersion, cc-by)
  • PubMed (publishedVersion)
Funders
Leverhulme Trust (University of Surrey Quantum biology DTC)
Topics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › DNA and Nucleic Acid Chemistry
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Keywords
AT base pairs, GC base pairs, proton transfer, quantum tunneling, energy barrier, intramolecular proton transfer, DNA replication, machine learning, density functional theory
MeSH terms
Density Functional Theory, DNA, Hydrogen Bonding, Isomerism, Models, Chemical, Protons, Thermodynamics, Point Mutation, Base Pairing

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