Convergence of sampling in protein simulations.

  • Berk Hess
  • Published 2002 in
    Physical review. E, Statistical, nonlinear, and…

Abstract

With molecular dynamics protein dynamics can be simulated in atomic detail. Current computers are not fast enough to probe all available conformations, but fluctuations around one conformation can be sampled to a reasonable extent. The motions with the largest fluctuations can be filtered out of a simulation using covariance or principal component analysis… (More)

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