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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Abstract
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 | ||||||||
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| 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 |
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| Depositing User: | Nikola Štambuk | ||||||||
| Date Deposited: | 24 Oct 2013 11:22 | ||||||||
| URI: | http://fulir.irb.hr/id/eprint/833 |
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