Computational experience with an algorithm for tetrangle inequality bound smoothing |
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Authors: | Peter L Easthope Timothy F Havel |
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Institution: | (1) Dept of Molecular Biology, Research Institute of Scripps Clinic, 10666 N. Torrey Pines Rd, 92037 La Jolla, CA, U.S.A. |
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Abstract: | An important component of computer programs for determining the solution conformation of proteins and other flexible molecules
from nuclear magnetic resonance data are the so-called “bound smoothing algorithms”, which compute lower and upper limits
on the values of all the interatomic distances from the relatively sparse set which can usually be measured experimentally.
To date, the only methods efficient enough for use in large problems take account of only the triangle inequality, but an
appreciable improvement in the precision of the limits is possible if the algebraic relations between the distances among
each quadruple of atoms are also considered. The goal of this paper is to use a recently improved algorithm for computing
these “tetrangle inequality limits” to determine just how much improvement really is possible, given the types of experimental
data that are usually available. |
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Keywords: | |
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