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A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase |
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| Authors: | Fanny Masson Dr. Teodoro Laino Dr. Ursula Rothlisberger Prof. Dr. Jürg Hutter Prof. Dr. |
| Affiliation: | 1. Physikalisch Chemisches Institut, Universit?t Zürich, Winterthurerstrasse 190, 8057 Zürich (Switzerland), Fax: (+41)?44‐635‐68‐38;2. Laboratory of Computational Chemistry and Biochemistry, Federal Institute of Technology—EPFL, 1015 Lausanne (Switzerland) |
| Abstract: | On the mend : The repair reaction of the thymine dimer by DNA photolyase (see picture) is studied by hybrid quantum mechanical/molecular mechanical dynamics simulations based on the X‐ray structure of the enzyme–DNA complex. The dynamics of splitting of the thymine dimer radical anion within the DNA photolyase active site is characterized. The model includes the protein environment.  |
| Keywords: | density functional calculations DNA damage molecular dynamics photolyase thymine dimer |