Quasi-harmonic method for studying very low frequency modes in proteins.

  title={Quasi-harmonic method for studying very low frequency modes in proteins.},
  author={Ronald M. Levy and Annankoil R. Srinivasan and Wilma K. Olson and James Andrew McCammon},
  volume={23 6},
A quasi-harmonic approximation is described for studying very low frequency vibrations and flexible paths in proteins. The force constants of the empirical potential function are quadratic approximations to the potentials of mean force; they are evaluated from a molecular dynamics simulation of a protein based on a detailed anharmonic potentia!. The method is used to identify very low frequency (N1 cm-1) normal modes for the protein pancreatic trypsin inhibitor. A simplified model for the… CONTINUE READING

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