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- W2010200494 abstract "Correlations in low-frequency atomic displacements predicted by molecular dynamics simulations on the order of 1 ns are undersampled for the time scales currently accessible by the technique. This is shown with three different representations of the fluctuations in a macromolecule: the reciprocal space of crystallography using diffuse x-ray scattering data, real three-dimensional Cartesian space using covariance matrices of the atomic displacements, and the 3N-dimensional configuration space of the protein using dimensionally reduced projections to visualize the extent to which phase space is sampled." @default.
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- W2010200494 date "1995-04-11" @default.
- W2010200494 modified "2023-10-16" @default.
- W2010200494 title "A sampling problem in molecular dynamics simulations of macromolecules." @default.
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- W2010200494 doi "https://doi.org/10.1073/pnas.92.8.3288" @default.
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