<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div style="font-family: HelveticaNeue;"><font face="HelveticaNeue">Dear Soft Matter & Complex Systems Colleagues and Friends,</font></div><div style="font-family: HelveticaNeue;"><font face="HelveticaNeue"><br></font></div><div><div style="font-family: HelveticaNeue;"><font face="HelveticaNeue">On Friday 18 October 2024 at 9:30 AM at the UW Faculty of Physics (Pasteura 5, Warsaw; room 1.40) we are hosting a seminar during which </font></div><div style="font-family: HelveticaNeue;"><font face="HelveticaNeue"><br></font></div><div style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 14px;"><font face="HelveticaNeue" style="font-family: HelveticaNeue;"><b>Krzysztof Kuczera </b></font><font face="HelveticaNeue">(Department of Chemistry and2Department of Molecular Biosciences, The University of Kansas, Lawrence, KS, USA)</font></div><div style="font-family: HelveticaNeue; margin: 0px; font-stretch: normal; line-height: normal; min-height: 14px;"><font face="HelveticaNeue"><br></font></div><div style="font-family: HelveticaNeue; margin: 0px; font-stretch: normal; line-height: normal;"><font face="HelveticaNeue">will give a talk</font></div><div style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 14px;"><div><h2 style="margin: 6px 0px 12px; padding: 0px;"><font face="HelveticaNeue"><span style="font-size: 12px;">Discovery and Characterization of Blood-Brain Barrier Modulating Peptides based on E-cadherin</span></font></h2></div><h2 style="font-family: HelveticaNeue; margin: 6px 0px 12px; padding: 0px; caret-color: rgb(68, 68, 68);"><b><font face="HelveticaNeue" style="font-size: 12px;">Abstract</font></b></h2><div><font face="HelveticaNeue">The delivery of pharmaceutical agents to the central nervous system is hindered by the Blood-Brain Barrier (BBB), a network of inter-cellular interactions of the epithelium. Here, we present a search for novel peptides able to modulate the BBB, focusing on the E-cadherin protein, which is involved in the formation of these intercellular junctions. Previously, two classes of peptides, HAV and ADT, were known to modulate BBB permeability in vitro and in vivo. Here we use computational methods to perform a systematic search for novel peptides which can effectively interfere with E-cadherin interactions. Employing protein-protein and peptide-protein docking methods with varied levels of flexibility, we propose 115 different peptides with a high binding affinity for E-cadherin as candidates for disrupting the BBB. Several strongest binders have been selected for experimental validation and further sequence optimization. Additionally, conformations of selected peptides in aqueous solution were explored with molecular dynamics simulations, showing a general preference for extended structures and fast conformational equilibria, on the 10-100 ns time scales. Thus, this work presents a systematic computational approach for generating novel peptides with high potential for disrupting the BBB and enabling drug delivery to the central nervous system.</font></div><div><font face="HelveticaNeue"><br></font></div><div><font face="HelveticaNeue">A graphical abstract is attached.</font></div><div style="font-family: HelveticaNeue;"><br></div></div><div style="font-family: HelveticaNeue; margin: 0px; font-stretch: normal; line-height: normal;"><font face="HelveticaNeue">We warmly welcome everyone to attend the talk and the Soft Matter Coffee Break after the seminar, held in room 2.63 (2nd floor).</font></div></div><div style="font-family: HelveticaNeue;"><font face="HelveticaNeue"><br></font></div><div><div dir="auto" style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div style="font-family: HelveticaNeue; margin: 0px; font-stretch: normal; line-height: normal;"><font face="HelveticaNeue">Maria Ekiel-Jeżewska</font></div><div style="font-family: HelveticaNeue; margin: 0px; font-stretch: normal; line-height: normal;"><font face="HelveticaNeue">Maciej Lisicki</font></div><div style="font-family: HelveticaNeue; margin: 0px; font-stretch: normal; line-height: normal;"><font face="HelveticaNeue">Piotr Szymczak</font></div><div style="font-family: HelveticaNeue; margin: 0px; font-stretch: normal; line-height: normal;"><font face="HelveticaNeue">Panagiotis Theodorakis</font></div><div style="font-family: HelveticaNeue; margin: 0px; font-stretch: normal; line-height: normal;"><font face="HelveticaNeue">Marek Trippenbach</font></div><div style="font-family: HelveticaNeue; margin: 0px; font-stretch: normal; line-height: normal;"><font face="HelveticaNeue"><br></font></div><div style="margin: 0px; font-stretch: normal; line-height: normal;"><font face="HelveticaNeue"></font></div></div></div></body></html>