Steiner trees and 3-D macromolecular conformation

Steiner trees and 3-D macromolecular conformation

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Article ID: iaor2007376
Country: United States
Volume: 16
Issue: 4
Start Page Number: 470
End Page Number: 485
Publication Date: Sep 2004
Journal: INFORMS Journal On Computing
Authors: ,
Keywords: Protein design, Steiner problem
Abstract:

One of the key issues in biochemistry and molecular modelling is the determination of 3-D minimum-energy configurations (MECs) for macromolecular structures such as proteins and DNA. Steiner minimal trees are seen as a useful algorithmic paradigm for modelling these structures. In this paper, we examine how Steiner minimal trees (SMTs) and the Steiner ratio value comparing minimum spanning trees (MSTs) are correlated with MEC energies in a physically meaningful manner. We conclude that the carbon and nitrogen atoms are Steiner points in the Steiner minimal tree of the proteins.

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