Discretization Orders for Protein Side Chains - Inria - Institut national de recherche en sciences et technologies du numérique Access content directly
Journal Articles Journal of Global Optimization Year : 2014

Discretization Orders for Protein Side Chains

Abstract

Proteins are important molecules that are widely studied in biology. Since their three-dimensional conformations can give clues about their function, an optimal methodology for the identification of such conformations has been researched for many years. Experiments of Nuclear Magnetic Resonance (NMR) are able to estimate distances between some pairs of atoms forming the protein, and the problem of identifying the possible conformations satisfying the available distance constraints is known in the scientific literature as the Molecular Distance Geometry Problem (MDGP). When some particular assumptions are satisfied, MDGP instances can be discretized, and solved by employing an ad-hoc algorithm, named the interval Branch & Prune (iBP). When dealing with molecules such as proteins, whose chemical structure is known, a priori information can be exploited for generating atomic orderings that allow for the discretization. In previous publications, we presented a handcrafted order for the protein backbones. In this work, we propose 20 new orders for the 20 side chains that can be present in proteins. Computational experiments on artificial and real instances from NMR show the usefulness of the proposed orders.
No file

Dates and versions

hal-01093052 , version 1 (10-12-2014)

Identifiers

  • HAL Id : hal-01093052 , version 1

Cite

Virginia Costa, Antonio Mucherino, Carlile Lavor, Andrea Cassioli, Luiz Mariano Carvalho, et al.. Discretization Orders for Protein Side Chains. Journal of Global Optimization, 2014, 60 (2), pp.333-349. ⟨hal-01093052⟩
667 View
0 Download

Share

Gmail Mastodon Facebook X LinkedIn More