Spermine: an "invisible" component in the crystals of B-DNA. A grand canonical Monte Carlo and molecular dynamics simulation study.

@article{Korolev2001SpermineA,
  title={Spermine: an "invisible" component in the crystals of B-DNA. A grand canonical Monte Carlo and molecular dynamics simulation study.},
  author={Nikolay Korolev and Alexander P Lyubartsev and Lars Nordenski{\"o}ld and Aatto Laaksonen},
  journal={Journal of molecular biology},
  year={2001},
  volume={308 5},
  pages={907-17}
}
The association of spermine(4+) (Spm(4+)), Mg(2+) and monovalent (M(+)) ions with DNA in crystal form, have been studied using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) computer simulations. GCMC calculations were used to calculate the distribution of Spm(4+), Mg(2+), and M(+) between the equilibrating solvent and the DNA crystal under conditions mimicking the crystal-growing protocols reported in a number of recent X-ray diffraction studies of DNA oligomers. The GCMC… CONTINUE READING