Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations

@article{Kuttel2002CarbohydrateSS,
  title={Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations},
  author={Michelle Kuttel and J. W. Brady and Kevin J. Naidoo},
  journal={Journal of computational chemistry},
  year={2002},
  volume={23 13},
  pages={
          1236-43
        }
}
We present a CHARMM Carbohydrate Solution Force Field (CSFF) suitable for nanosecond molecular dynamics computer simulations. The force field was derived from a recently published sugar parameter set.1 Dihedral angle parameters for the primary alcohol as well as the secondary hydroxyl groups were adjusted. Free energy profiles of the hydroxymethyl group for two monosaccharides (beta-D-glucose and beta-D-galactose) were calculated using the new parameter set and compared with similar force… CONTINUE READING

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