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Influence of Uracil‐Guanine mispair on the Structure of the DNA and the surrounding water
Author(s) -
Zahran Mai,
Melo Ivan
Publication year - 2020
Publication title -
the faseb journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.709
H-Index - 277
eISSN - 1530-6860
pISSN - 0892-6638
DOI - 10.1096/fasebj.2020.34.s1.09713
Subject(s) - guanine , uracil , dna , base pair , chemistry , molecular dynamics , molecule , biophysics , dna repair , dna damage , biochemistry , biology , computational chemistry , nucleotide , gene , organic chemistry
The process of repairing damaged bases in DNA molecules plays an important role in the maintaining the information stored in the DNA. How are repair enzymes able to efficiently find the mutated base pair to repair? We hypothesized that two factors may facilitate the recognition. The first is the structural changes in the mutated DNA, the second is the changes in the thermodynamic properties of the water surrounding the DNA. Here we investigate the effects of a Uracil‐Guanine mispair on the structure of the DNA as well as on the static and dynamic properties of the surrounding water. We performed molecular dynamics simulations of the mutated and non mutated DNA molecules, and calculated the structure parameters, and the distribution and dynamics of the water molecules near the DNA structures. We show a distinct structural difference for the Uracil‐Guanine mispair and a different dynamical behaviour of the water molecules which slow down near the mutated base. Both factors seem to enhance the ability of the enzyme to recognize the target mutated base pair. Support or Funding Information We thank NYCCT for their support.