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Integrating Topology and Geometry for Macro-Molecular Simulations

Authors: Edward L. F. Moore, Thomas J. Peters, David R. Ferguson, and Neil F. Stewart

Published in: Dagstuhl Seminar Proceedings, Volume 4351, Spatial Representation: Discrete vs. Continuous Computational Models (2005)

Abstract

Emerging macro-molecular simulations, such as supercoiling of DNA and protein unfolding, have an opportunity to profit from two decades of experience with geometric models within computer-aided geometric design (CAGD). For CAGD, static models are often sufficient, while form and function are inextricably related in biochemistry, resulting in greater attention to critical topological characteristics of these dynamic models. The greater emphasis upon dynamic change in macro-molecular simulations imposes increased demands for faithful integration of topology and geometry, as well as much stricter requirements for computational efficiency. This article presents transitions from the CAGD domain to meet the greater fidelity and performance demands for macro-molecular simulations.

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Edward L. F. Moore, Thomas J. Peters, David R. Ferguson, and Neil F. Stewart. Integrating Topology and Geometry for Macro-Molecular Simulations. In Spatial Representation: Discrete vs. Continuous Computational Models. Dagstuhl Seminar Proceedings, Volume 4351, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2005)

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@InProceedings{moore_et_al:DagSemProc.04351.16,
  author =	{Moore, Edward L. F. and Peters, Thomas J. and Ferguson, David R. and Stewart, Neil F.},
  title =	{{Integrating Topology and Geometry for Macro-Molecular Simulations}},
  booktitle =	{Spatial Representation: Discrete vs. Continuous Computational Models},
  series =	{Dagstuhl Seminar Proceedings (DagSemProc)},
  ISSN =	{1862-4405},
  year =	{2005},
  volume =	{4351},
  editor =	{Ralph Kopperman and Michael B. Smyth and Dieter Spreen and Julian Webster},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/DagSemProc.04351.16},
  URN =		{urn:nbn:de:0030-drops-1240},
  doi =		{10.4230/DagSemProc.04351.16},
  annote =	{Keywords: Computational topology , spline , approximation}
}

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Integrating Topology and Geometry for Macro-Molecular Simulations

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