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SUMMARY:CoVid-19: challenges and responses in simulation\, modeling and be
 yond - 4th CECAM Webinar
DTSTART:20200512T150000
DTEND:20200512T164500
DTSTAMP:20260407T183614Z
UID:f175a3dfaa5220c72189fc6f396ac12ad1bac3d7e7a4297f69e1d8de
CATEGORIES:Conferences - Seminars
DESCRIPTION:Antonietta Mira (Università della Svizzara Italiana\, Lugano)
 \, Andrea De Gaetano (Institute for System Analysis CNR\, Rome) and Jean-
 Philip Piquemal (Sorbonne Université et Institut Universitaire de France\
 , Paris)\nIn this series of webinars\, CECAM offers insights on current in
 itiatives and provide an opportunity to learn and discuss general aspects 
 of the problem and more specific projects. Four e-meetings are currently p
 lanned for April 21st and 28th\, May 5th and 12th. You can find more infor
 mation on this initiative here.\n\nThis fourth chapter will be livestre
 amed on Youtube on May 12th\, at 15:00 CEST. \n\nProgram:\n15:00   Welc
 ome and Introduction\, Ignacio Pagonabarraga (CECAM)\n15:10   Antonietta 
 Mira (Università della Svizzara Italiana\, Lugano) and Andrea De Gaetano 
 (Institute for System Analysis CNR\, Rome): Modeling the pandemic is diff
 icult: hopes and doubts about model building\n15:40   Coffe-e-break\n15:5
 0   Jean-Philip Piquemal (Sorbonne Université et Institut Universitaire 
 de France\, Paris): Modeling SARS-CoV-2 proteins using molecular dynamics 
 and polarisable force fields\n16:20   Questions and Answers\n\n\nAbstract
 s:\n\nModeling the pandemic is difficult: hopes and doubts about model bui
 lding\nWe will explore the role of both statistical and  deterministic mo
 dels in providing reasonable guidance for extrapolation  with data that a
 re insufficient\, both in terms of quality and quantity. The concept of wh
 at constitutes a good model to support decision makers will also be discus
 sed.\n\nModeling SARS-CoV-2 Proteins using Molecular Dynamics and Polariza
 ble Force Fields\nIn this talk\, I will present some aspects of our COVID-
 HP PRACE project aiming at obtaining a structural and dynamical descriptio
 n of the components of the Sars-Cov-2 virus through extensive new generati
 on polarizable molecular dynamics simulations (AMOEBA force field) using t
 he massively parallel/multi-GPUs Tinker-HP software. To do so\, we are cur
 rently building large-size models of the various proteins of the virus in 
 link with recently available experimental data in order to produce large\,
  high-resolution\, ensembles using polarizable molecular dynamics for post
 -treatment screening purposes and QM/MM studies. I will focus my talk on t
 he description of our modeling efforts dedicated to the Spike and Main pro
 tease (Mpro) proteins. Such computer models will help scientists to design
  new drugs able to neutralize the coronavirus by preventing it from enteri
 ng human cells or by blocking its internal machinery.\n 
LOCATION:Digital event broadcasted on Youtube
STATUS:CONFIRMED
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