Integrating Topology and Geometry for Macro-Molecular Simulations

Moore, Edward L. F.; Peters, Thomas J.; Ferguson, David R.; Stewart, Neil F.

doi:10.4230/DagSemProc.04351.16

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Integrating Topology and Geometry for Macro-Molecular Simulations

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

Part of: Volume: Dagstuhl Seminar Proceedings, Volume 4351
Part of: Series: Dagstuhl Seminar Proceedings (DagSemProc)
License: Creative Commons Attribution 4.0 International license
Publication Date: 2005-04-22

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DOI: 10.4230/DagSemProc.04351.16
URN: urn:nbn:de:0030-drops-1240

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Keywords

Computational topology
spline
approximation

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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.

Cite As Get BibTex

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) https://doi.org/10.4230/DagSemProc.04351.16

Author Details

Edward L. F. Moore

Thomas J. Peters

David R. Ferguson

Neil F. Stewart

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