Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: molecular mechanics and correlated ab initio study.

@article{Kabelc2005PotentialES,
  title={Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: molecular mechanics and correlated ab initio study.},
  author={Martin Kabel{\'a}c and Lucie Zendlov{\'a} and David Reha and Pavel Hobza},
  journal={The journal of physical chemistry. B},
  year={2005},
  volume={109 24},
  pages={12206-13}
}
Potential energy surfaces of monohydrated and dihydrated adenine-thymine and 9-methyladenine-1-methylthymine base pairs were examined by the molecular dynamics/quenching technique using the Cornell et al. force field (J. Am. Chem. Soc. 1995, 117, 5179). Long runs of molecular dynamics/quenching calculations allowed us to evaluate the free energy surface. The most stable and populated structures found were fully reoptimized at the correlated ab initio level employing the resolution of identity M… CONTINUE READING

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