BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Memento EPFL//
BEGIN:VEVENT
SUMMARY:CECAM Webinars: CoVid-19: challenges and responses in simulation\,
  modeling and beyond - 2nd Edition
DTSTART:20200428T150000
DTEND:20200428T164500
DTSTAMP:20260929T053353Z
UID:f8c3b175ab0b6d5f3e1a02639e46c6a390091a5ba2c20be92a85e6c6
CATEGORIES:Conferences - Seminars
DESCRIPTION:Andrea Beccari (DOMPE FARMACEUTICI SPA)\, Carmine Talarico (D
 OMPE FARMACEUTICI SPA)\, Giulia Rossetti (Forschungszentrum Jülich and R
 WTH Aachen)\nIn this series of webinars\, CECAM offers insights on current
  initiatives and provide an opportunity to learn and discuss general aspec
 ts of the problem and more specific projects. Three e-meetings are current
 ly planned for April 21st and 28th and May 5th. You can find more informat
 ion on this initiative here.\n\nThis second chapter will be livestreamed
  on Youtube on April 28th\, at 15:00 CEST. It will focus on the Excalate4
 CoV project (https://www.exscalate4cov.eu/)\, one of the EU funded initiat
 ives to deploy high-end computational resources in the research on Coronav
 irus. \n\nProgram:\n15:00   Welcome and Introduction\, Prof. I. Pagonaba
 rraga (CECAM)\n15:10   Andrea Beccari (DOMPE FARMACEUTICI SPA): Exscalate
 4CoV\, an introduction\n15:20   Carmine Talarico (DOMPE FARMACEUTICI SPA)
 : The computational Task in Exscalate4CoV   \n15:40   Coffe-e-break\n15
 :50   Giulia Rossetti (Forschungszentrum Jülich and RWTH Aachen): Comput
 ational approaches to drug repurposing \n16:20   Questions and Answers\n
 \nAbstracts:\n\nThe computational Task in Exscalate4CoV\nThe main objectiv
 e of the Drug Discovery TASK FORCE is the exploitation of the EXSCALATE pl
 atform\, combined with other Computational tools\, to identify the most pr
 omising safe in man drugs and de novo small molecules to be active against
  coronavirus. In the first steps\, validated 3D structure models of COVID-
 19 proteins will be obtained from MD simulations on in-house generated hom
 ology models\, and the already experimentally obtained 3D structure. Two s
 ets of simulations will be performed at a different scale\, respectively P
 RACE Tier-0 HPC systems and EuroHPC pre-exascale systems\, to virtual scre
 en in a first phase the Safe in Man (SIM) library\, containing the commerc
 ialized and developing drugs (> 10000)\, to identify the most promising sa
 fe in man drugs ready for immediate treatment of the infected population\,
  and in the second phase the TCS to identify new potential pan Coronavirus
  inhibitors.\n\nComputational approaches to drug repurposing\nWe have rece
 ntly created a tailored research team to target viral proteins for drug de
 sign. This research activity is mostly within the framework of the project
  EXSCALATE4CoronaVirus within the EU coronavirus H2020 program. It invol
 ves the Jülich\, CINECA\, Barcelona Supercomputing centers\, the Dompè P
 harma company\, the Fraunhofer Institute\, and others\, for a total of 18 
 computational and experimental groups. The aim of the research team is to 
 identify\, by virtual screening\, effective antiviral drugs against protei
 ns responsible for the virus survival\, among the currently commercially a
 vailable drugs. Preliminary results will be presented here.
LOCATION:Livestreamed on CECAM's Youtube channel
STATUS:CONFIRMED
END:VEVENT
END:VCALENDAR