Computing artificial backbones of hydrogen atoms in order to discover protein backbones

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Abstract

NMR experiments are able to provide some of the distances between pairs of hydrogen atoms in molecular conformations. The problem of finding the coordinates of such atoms is known as the molecular distance geometry problem. This problem can be reformulated as a combinatorial optimization problem and efficiently solved by an exact algorithm. To this purpose, we show how an artificial backbone of hydrogens can be generated that satisfies some assumptions needed for having the combinatorial reformulation. Computational experiments show that the combinatorial approach to this problem is very promising.

Original languageEnglish
Title of host publicationProceedings of the International Multiconference on Computer Science and Information Technology, IMCSIT '09
PublisherIEEE Computer Society
Pages759-764
Number of pages6
ISBN (Print)9781424453146
DOIs
Publication statusPublished - 9 Dec 2009
EventInternational Multiconference on Computer Science and Information Technology, IMCSIT '09 - Mragowo, Poland
Duration: 12 Oct 200914 Oct 2009

Publication series

NameProceedings of the International Multiconference on Computer Science and Information Technology, IMCSIT '09
Volume4

Conference

ConferenceInternational Multiconference on Computer Science and Information Technology, IMCSIT '09
Country/TerritoryPoland
CityMragowo
Period12/10/0914/10/09

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