Molecular dynamics of amphotericin B I. Single molecule in vacuum and water.

@article{Mazerski1995MolecularDO,
  title={Molecular dynamics of amphotericin B I. Single molecule in vacuum and water.},
  author={Jan Mazerski and Edward Borowski},
  journal={Biophysical chemistry},
  year={1995},
  volume={54 1},
  pages={49-60}
}
Molecular dynamics simulations were performed for an antifungal polyene antibiotic amphotericin B (AMB). A single molecule of the AMB was modeled in vacuum as well as in water. In the latter case it was surrounded by 354 SPC water molecules and a periodic boundary condition was applied. An amino-sugar mycosamine ring was found to be rigid in the conditions studied. The mean orientation of this ring in relation to a macrolide ring was found to be common in both simulations and similar to that… CONTINUE READING