Publication: A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase
A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase
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Masson, F., Laino, T., Rothlisberger, U., & Hutter, J. (2008). A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase. ChemPhysChem, 10(2), 400–410. https://doi.org/10.1002/cphc.200800624
Abstract
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DNA photolyase is a highly efficient light-driven enzyme that repairs the UV-induced cyclobutane pyrimidine dimer in damaged DNA. Herein, we investigate the repair reaction of the thymine dimer by means of hybrid quantum mechanical/molecular mechanical QM/MM) dynamics simulations based on the X-ray structure of on enzyme-DNA complex. In analogy to the self-repair reaction, we find that the splitting mechanism of the cyclobutane ring is asynchronously concerted and is complete within a few picoseconds upon electron uptake. A few distin
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- Masson, F
- Laino, T
- Rothlisberger, U
- Hutter, J
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Citations
Masson, F., Laino, T., Rothlisberger, U., & Hutter, J. (2008). A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase. ChemPhysChem, 10(2), 400–410. https://doi.org/10.1002/cphc.200800624
