CoVid-19: challenges and responses in simulation, modeling and beyond - 4th CECAM Webinar

In this series of webinars, CECAM offers insights on current initiatives and provide an opportunity to learn and discuss general aspects of the problem and more specific projects. Four e-meetings are currently planned for April 21st and 28th, May 5th and 12th. You can find more information on this initiative here.

This fourth chapter will be livestreamed on Youtube on May 12th, at 15:00 CEST. 

Program:
15:00   Welcome and Introduction, Ignacio Pagonabarraga (CECAM)
15:10   Antonietta Mira (Università della Svizzara Italiana, Lugano) and Andrea De Gaetano (Institute for System Analysis CNR, Rome): Modeling the pandemic is difficult: hopes and doubts about model building
15:40   Coffe-e-break
15:50   Jean-Philip Piquemal (Sorbonne Université et Institut Universitaire de France, Paris): Modeling SARS-CoV-2 proteins using molecular dynamics and polarisable force fields
16:20   Questions and Answers


Abstracts:

Modeling the pandemic is difficult: hopes and doubts about model building
We will explore the role of both statistical and  deterministic models in providing reasonable guidance for extrapolation  with data that are insufficient, both in terms of quality and quantity. The concept of what constitutes a good model to support decision makers will also be discussed.

Modeling SARS-CoV-2 Proteins using Molecular Dynamics and Polarizable Force Fields
In this talk, I will present some aspects of our COVID-HP PRACE project aiming at obtaining a structural and dynamical description of the components of the Sars-Cov-2 virus through extensive new generation polarizable molecular dynamics simulations (AMOEBA force field) using the massively parallel/multi-GPUs Tinker-HP software. To do so, we are currently 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 the description of our modeling efforts dedicated to the Spike and Main protease (Mpro) proteins. Such computer models will help scientists to design new drugs able to neutralize the coronavirus by preventing it from entering human cells or by blocking its internal machinery.