Critical effect of the N2 amino group on structure, dynamics, and elasticity of DNA polypurine tracts.

  title={Critical effect of the N2 amino group on structure, dynamics, and elasticity of DNA polypurine tracts.},
  author={Filip Lanka{\vs} and Thomas E. Cheatham and Nad'a {\vS}pa{\vc}kov{\'a} and Pavel Hobza and J{\"o}rg Langowski and Jiř{\'i} {\vS}poner},
  journal={Biophysical journal},
  volume={82 5},
Unrestrained 5-20-ns explicit-solvent molecular dynamics simulations using the Cornell et al. force field have been carried out for d[GCG(N)11GCG]2 (N, purine base) considering guanine*cytosine (G*C), adenine*thymine (A*T), inosine*5-methyl-cytosine (I*mC), and 2-amino-adenine*thymine (D*T) basepairs. The simulations unambiguously show that the structure and elasticity of N-tracts is primarily determined by the presence of the amino group in the minor groove. Simulated A-, I-, and AI-tracts… CONTINUE READING

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