Solvent dependence of conformational distribution, molecular geometry, and electronic structure in adenosine.

@article{Murugan2009SolventDO,
  title={Solvent dependence of conformational distribution, molecular geometry, and electronic structure in adenosine.},
  author={Natarajan Arul Murugan and H{\aa}kan W. Hugosson},
  journal={The journal of physical chemistry. B},
  year={2009},
  volume={113 4},
  pages={1012-21}
}
Solvation dynamics of adenosine in water and chloroform solvents under ambient conditions has been investigated using both force-field molecular dynamics (MD) and first-principles Car-Parrinello molecular dynamics (CPMD) calculations. First, the solvent dependence of the equilibria between anti-syn forms, C((3'))-endo-C((2'))-endo conformations, and… CONTINUE READING