Molecular Simulations of Elastin Peptides: What have we Learned?

Manuel Dauchez
Université de Reims Champagne Ardenne
Wednesday, January 25, 2012
Duke University, Hudson 115A | 4:15pm

Elastin is the molecular component that endows cartilage, lungs, blood vessels and skins with remarkable mechanical properties including tensile strength, plasticity, and elasticity. In addition to its fundamental biological significance, elastin is the object of considerable interest because of its remarkable physical and biophysical properties and applications of outstanding biomedical and biotechnological potential.

 I will present during that talk the numerical simulations we have done one the different peptides and exons of tropoelastin. I will focus on the structure/function/dynamics relationships and discuss about strength and weakness of these methodologies. Then I will present some of our results of elastin like peptides with sequences inspired by exons 28 and 30 of human tropoelastin (presenting a consensus sequence (XGGZG)n (X being a leucine or a valine residue and n varying from 1 to 3) and lead to aggregate, sometimes in an irreversible manner and can exhibit some amyloidogenic properties. We perform extensive molecular dynamics experiments on the three following systems :

(i) isolated (XGGZG)n peptides

(ii) 36 or 72 (XGGZG)n chains

(iii) VGGVG peptides in presence of an infinite VGGVG bfloor.

Some new approaches under investigations will be presented at the end of the talk.

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Laboratoire SiRMa, CNRS UMR6237 MEDyC

Université de Reims Champagne Ardenne

Reims, France