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- W2078274249 abstract "Computer simulations of the supercoiling of DNA, largely limited to stochastic search techniques, can offer important information to complement analytical models and experimental data. Through association of an energy function, minimum-energy supercoiled conformations, fluctuations about these states, and interconversions among forms may be sought. In theory, the observation of such large-scale conformational changes is possible, but modeling and numerical considerations limit the picture obtained in practice. A new computational approach is reported that combines an idealized elastic energy model, a compact B-spline representation of circular duplex DNA, and deterministic minimization and molecular dynamics algorithms. A trefoil knotting result, made possible by a large time-step dynamics scheme, is described. The simulated strand passage supports and details a supercoiled-directed knotting mechanism. This process may be associated with collective bending and twisting motions involved in supercoiling propagation and interwound branching. The results also demonstrate the potential effectiveness of the Langevin/implicit-Euler dynamics scheme for studying biomolecular folding and reactions over biologically interesting time scales." @default.
- W2078274249 created "2016-06-24" @default.
- W2078274249 creator A5046513501 @default.
- W2078274249 creator A5060529789 @default.
- W2078274249 date "1992-08-21" @default.
- W2078274249 modified "2023-10-15" @default.
- W2078274249 title "Trefoil Knotting Revealed by Molecular Dynamics Simulations of Supercoiled DNA" @default.
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- W2078274249 doi "https://doi.org/10.1126/science.257.5073.1110" @default.
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