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Modelling of ICAM-1 and LFA-1 interaction using Molecular Recognition Theory

Štambuk, Nikola; Konjevoda, Paško; Vikić-Topić, Dražen; Pokrić, Biserka (2008) Modelling of ICAM-1 and LFA-1 interaction using Molecular Recognition Theory. Croatica Chemica Acta, 81 (2). pp. 283-287. ISSN 0011-1643

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The model of ICAM-1 and LFA-1 molecular interaction was used to test the application of the Molecular Recognition Theory for the identification of several discontinuous binding regions, i.e. ligand-receptor sites, within large antigenic molecules. Molecular Recognition Theory is an applicable heuristic algorithm for identification of possibly interacting amino acid pairs in short linear epitope/paratope sites within larger molecules. However, in order to achieve better efficiency this heuristic algorithm of molecular recognition has to be combined to several other procedures: molecular hydropathy analyses, secondary structure prediction methods and protein database search. The limitation of the combined MRT-hydropathy analyses is in the fact that it cannot explain 3D protein interactions, but it can be a valuable starting point for a more complex computational and experimental analysis.

Item Type: Article
Uncontrolled Keywords: molecular recognition; heuristic algorithm; ICAM-1; LFA-1; binding; protein secondary structure; structure prediction; peptides
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Molecular Medicine
NMR Center
Project titleProject leaderProject codeProject type
Modeliranje bioaktivnih molekula i ispitivanje njihovih svojstava i učinka[160463] Nikola Štambuk098-0982929-2524MZOS
Depositing User: Nikola Štambuk
Date Deposited: 24 Oct 2013 11:22

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