Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/85733
Type: Artigo de periódico
Title: Discretization Orders For Protein Side Chains
Author: Costa V.
Mucherino A.
Lavor C.
Cassioli A.
Carvalho L.M.
Maculan N.
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. 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.
Editor: Kluwer Academic Publishers
Rights: fechado
Identifier DOI: 10.1007/s10898-013-0135-1
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-84921068095&partnerID=40&md5=fb7b6f8205737befb84f5c0da52883c9
Date Issue: 2014
Appears in Collections:Unicamp - Artigos e Outros Documentos

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