Molecular modeling provides complementary, yet useful information for the extensive synthetic and experimental work in Matile’s group.

For example, the structural information on the arrangement of internal dyads of the pore (visible in the axial view of the hollow barrel space) can provide an enhanced understanding of function in rigid-rod β-barrels.

Lien vers le journal :
Accounts of Chemical Research
volume 38, numéro 2 (février 2005)

Molecular modeling revealed structural details of the artificial pore and, in particular, the helical arrangement of p-octiphenyl rigid-rods (silver colored ball-and-stick) as well as of fullerene ligands (in gold color) on the outer barrel surface (in collaboration with Matile’s group).

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Advanced Functional Materials
Volume 16, Numéro 2 (février 2006)

Modeling of molecular recognition, together with synthesis and structural studies in Matile’s group, lead to new applications such as hosting, sensing and catalysis.

For example, molecular simulations of internal a-helix recognition reveals a substantial barrel contraction and template effect.

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Bioorganic & Medicinal Chemistry
Volume 14, Numéro 3 et d'autres (entre février 2006 et janvier 2007)

Molecular recognition of anionic fullerenes (in light blue color) by arginine arrays at the outer pore surface favored the formation of active pore.

Subsequently, the blockage of the pore by the internal α-helix (in magenta color) recognition of polyglutamate was verified experimentally in Matile’s group.

The external ligand gating and internal pore blockage by the polyglutamate was confirmed through molecular modeling.

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Chirality
couverture permanente depuis 2006