Artículos de revistas
Discretization orders for distance geometry problems
Registro en:
Optimization Letters. Springer Heidelberg, v. 6, n. 4, n. 783, n. 796, 2012.
1862-4472
WOS:000304624000015
10.1007/s11590-011-0302-6
Autor
Lavor, C
Lee, J
Lee-St John, A
Liberti, L
Mucherino, A
Sviridenko, M
Institución
Resumen
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Given a weighted, undirected simple graph G = (V, E, d) (where d : E -> R+), the distance geometry problem (DGP) is to determine an embedding x : V -> R-K such that for all{i, j} is an element of E parallel to x(i) - x(j)parallel to = d(ij). Although, in general, the DGP is solved using continuous methods, under certain conditions the search is reduced to a discrete set of points. We give one such condition as a particular order on V. We formalize the decision problem of determining whether such an order exists for a given graph and show that this problem is NP-complete in general and polynomial for fixed dimension K. We present results of computational experiments on a set of protein backbones whose natural atomic order does not satisfy the order requirements and compare our approach with some available continuous space searches. 6 4 783 796 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)