LAPACK Users' guide (third ed.)
LAPACK Users' guide (third ed.)
Global Continuation for Distance Geometry Problems
SIAM Journal on Optimization
Distance Geometry Optimization for Protein Structures
Journal of Global Optimization
Journal of Global Optimization
Molecular Modeling and Simulation: An Interdisciplinary Guide
Molecular Modeling and Simulation: An Interdisciplinary Guide
Large-Scale Molecular Optimization from Distance Matrices by a D. C. Optimization Approach
SIAM Journal on Optimization
Journal of Global Optimization
SIAM Journal on Scientific Computing
Extending the geometric build-up algorithm for the molecular distance geometry problem
Information Processing Letters
Double variable neighbourhood search with smoothing for the molecular distance geometry problem
Journal of Global Optimization
On a discretizable subclass of instances of the molecular distance geometry problem
Proceedings of the 2009 ACM symposium on Applied Computing
Solving molecular distance geometry problems by global optimization algorithms
Computational Optimization and Applications
Proceedings of the 11th Annual conference on Genetic and evolutionary computation
MD-jeep: an implementation of a branch and prune algorithm for distance geometry problems
ICMS'10 Proceedings of the Third international congress conference on Mathematical software
An artificial backbone of hydrogens for finding the conformation of protein molecules
BIBMW '09 Proceedings of the 2009 IEEE International Conference on Bioinformatics and Biomedicine Workshop
Influence of pruning devices on the solution of molecular distance geometry problems
SEA'11 Proceedings of the 10th international conference on Experimental algorithms
On the number of solutions of the discretizable molecular distance geometry problem
COCOA'11 Proceedings of the 5th international conference on Combinatorial optimization and applications
The discretizable molecular distance geometry problem
Computational Optimization and Applications
On the number of realizations of certain Henneberg graphs arising in protein conformation
Discrete Applied Mathematics
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NMR experiments provide information from which some of the distances between pairs of hydrogen atoms of a protein molecule can be estimated. Such distances can be exploited in order to identify the three-dimensional conformation of the molecule: this problem is known in the literature as the Molecular Distance Geometry Problem (MDGP). In this paper, we show how an artificial backbone of hydrogens can be defined which allows the reformulation of the MDGP as a combinatorial problem. This is done with the aim of solving the problem by the Branch and Prune (BP) algorithm, which is able to solve it efficiently. Moreover, we show how the real backbone of a protein conformation can be computed by using the coordinates of the hydrogens found by the BP algorithm. Formal proofs of the presented results are provided, as well as computational experiences on a set of instances whose size ranges from 60 to 6000 atoms.