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Distance Geometry
Nuclear Magnetic Resonance
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Influence of Pruning Devices on the Solution of Molecular Distance Geometry Problems
Influence of Pruning Devices on the Solution of Molecular Distance Geometry Problems,10.1007/9783642206627_18,Antonio Mucherino,Carlile Lavor,Ther
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Influence of Pruning Devices on the Solution of Molecular Distance Geometry Problems
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Antonio Mucherino
,
Carlile Lavor
,
Therese E. Malliavin
,
Leo Liberti
,
Michael Nilges
,
Nelson Maculan
The Molecular
Distance Geometry
Problem (MDGP) is the problem of finding the conformation of a molecule from interatomic distances. In some recent work, we proposed the interval Branch & Prune (iBP) algorithm for solving instances of the MDGP related to protein backbones. This algorithm is based on an artificial ordering given to the atoms of the protein backbones which allows the discretization of the problem, and hence the applicability of the iBP algorithm. This algorithm explores a discrete search domain having the structure of a tree and prunes its infeasible branches by employing suitable pruning devices. In this work, we use information derived from
Nuclear Magnetic Resonance
(NMR) to conceive and add new pruning devices to the iBP algorithm, and we study their influence on the performances of the algorithm.
Conference:
Workshop on Experimental and Efficient Algorithms  WEA
, pp. 206217, 2011
DOI:
10.1007/9783642206627_18
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Citation Context
(1)
...Recent efforts in this direction have been detailed in [28,
29
]...
...Preliminary studies in this direction, for the DMDGP, were published in [25,26,28,
29
]...
A. Mucherino
,
et al.
The discretizable distance geometry problem
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(1)
The discretizable distance geometry problem
(
Citations: 4
)
A. Mucherino
,
C. Lavor
,
L. Liberti
Journal:
Optimization Letters
, pp. 116