engleski

Modelling of ICAM-1 and LFA-1 Interaction Using Molecular Recognition Theory

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 more complex computational and experimental analysis.

olecular recognition ; heuristic ; algorithm ; ICAM-1 ; LFA-1 ; binding

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