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On the affinity regulation of the metal-ion-dependent adhesion sites in integrins

Archive ouverte | San Sebastian, Eider | CCSD

Density functional theory and a polarizable continuum model are used to (i) understand the affinity modulating mechanisms of the interaction between the metal-ion-dependent adhesion site (MIDAS) of a selected integrin, lymphocyte ...

Comparative normal mode analysis of LFA-1 integrin I-domains.

Archive ouverte | Gaillard, Thomas | CCSD

The conformational dynamics of the Inserted domain (I-domain) from the lymphocyte function-associated antigen-1 (LFA-1) was investigated by normal mode analysis of multiple structures of the low, intermediate, and high affinity st...

Metal ion dependent adhesion sites in integrins: a combined DFT and QMC study on Mn2+.

Archive ouverte | Sebastian, Eider San | CCSD

The theoretical study of relative energies of different spin states of Mn2+ has been carried out for the isolated cation and for structures in which the cation is coordinated to ligands that represent the first coordination shell ...

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