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Discrete Applied Mathematics
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Discrete Applied Mathematics
Article . 1988
License: Elsevier Non-Commercial
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Discrete Applied Mathematics
Article . 1988 . Peer-reviewed
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Publications at Bielefeld University
Article . 1988
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Shortest-path problems and molecular conformation

Authors: Dress, Andreas; Havel, Timothy F.;

Shortest-path problems and molecular conformation

Abstract

Given a set of experimentally determined lower and upper bounds on the distances between the atoms of a molecule, we study the minimum and maximum values that any one distance can attain when all of the remaining distances are confined between their lower and upper bounds. The triangle inequality may be used to derive a first approximation to these `distance limits', and a complete characterization of these `triangle limits', together with an efficient algorithm for computing them, is presented. A four-point relation known as the `tetrangle inequality' is then discussed as a possible means of obtaining an improved approximation.

Country
Germany
Related Organizations
Keywords

Extremal problems in graph theory, Chemistry, algorithm, distance limits, Applied Mathematics, distances, triangle limits, tetrangle inequality, Discrete Mathematics and Combinatorics, Paths and cycles

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
32
Average
Top 10%
Top 10%
hybrid