Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration

• DOI: 10.1039/c0cp02177f
• Publication Date: 2011-01-21T10:30:20Z
• Authors: Al'ona Furmanchuk; Olexandr Isayev; Leonid Gorb; Oleg V. Shishkin; Dmytro M. Hovorun; Jerzy Leszczynski
• Keywords: Water transfer

In the present work, conventional static ab initio picture of a water-assisted mechanism tautomerization Nucleic Acid Bases (NABs) in an aqueous environment is enhanced by classical and Car–Parrinello molecular dynamics simulations. The inclusion dynamical contribution vital because formation longevity NAB–water bridge complexes represent decisive factors for further tautomerization. results both dynamic techniques indicate that longest time when such exist significantly shorter than required proton transfer suggested level theory. New rate constants corrected effect are proposed based on first principles data. Those values used evaluation feasible biological systems as E. colicell.