Langevin dynamics of peptides: the frictional dependence of isomerization rates of N-acetylalanyl-N'-methylamide.

@article{Loncharich1992LangevinDO,
  title={Langevin dynamics of peptides: the frictional dependence of isomerization rates of N-acetylalanyl-N'-methylamide.},
  author={Richard J. Loncharich and Bernard R. Brooks and Richard W. Pastor},
  journal={Biopolymers},
  year={1992},
  volume={32 5},
  pages={
          523-35
        }
}
The rate constant for the transition between the equatorial and axial conformations of N-acetylalanyl-N'-methylamide has been determined from Langevin dynamics (LD) simulations with no explicit solvent. The isomerization rate is maximum at collision frequency gamma = 2 ps-1, shows diffusive character for gamma greater than or equal to 10 ps-1, but does not approach zero even at gamma = 0.01 ps-1. This behavior differs from that found for a one-dimensional bistable potential and indicates that… CONTINUE READING

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