Essential dynamics of proteins.

  title={Essential dynamics of proteins.},
  author={Andrea Amadei and Antonius B M Linssen and Herman J. C. Berendsen},
  volume={17 4},
Analysis of extended molecular dynamics (MD) simulations of lysozyme in vacuo and in aqueous solution reveals that it is possible to separate the configurational space into two subspaces: (1) an "essential" subspace containing only a few degrees of freedom in which anharmonic motion occurs that comprises most of the positional fluctuations; and (2) the remaining space in which the motion has a narrow Gaussian distribution and which can be considered as "physically constrained." If overall… CONTINUE READING
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