Anisotropy and anharmonicity of atomic fluctuations in proteins: analysis of a molecular dynamics simulation.

@article{Ichiye1987AnisotropyAA,
  title={Anisotropy and anharmonicity of atomic fluctuations in proteins: analysis of a molecular dynamics simulation.},
  author={Toshiko Ichiye and Martin Karplus},
  journal={Proteins},
  year={1987},
  volume={2 3},
  pages={236-59}
}
Positional probability density functions (pdf) for the atomic fluctuations are determined from a molecular dynamics simulation for hen egg-white lysozyme. Most atoms are found to have motions that are highly anisotropic but only slightly anharmonic. The largest deviations from harmonic motion are in the direction of the largest rms fluctuations in the local principal axis frame. Backbone atoms tend to be more nearly harmonic than sidechain atoms. The atoms with the largest anharmonicities tend… CONTINUE READING