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Forum Teratec 2022
Plenary session
Tuesday 14 June 2022

Digital Simulation for High Performance, Big Data and Machine Learning (AI): Technology challenges and diversity of use

High-Resolution Molecular Simulations and drug discovery: from HPC to Quantum Computing
Jean-Philip Piquemal
CSO and co-founder, Qubit Pharmaceuticals

I will discuss our strategy for the high-resolution modeling of complex biomolecular systems of pharmaceutical interest. I will make a special focus on how High Performance Computing (HPC) can now drastically reduce time to solution in in silico drug discovery studies and how it can give access to simulations with unprecedented accuracy. I will present some results obtained with our multi-GPUs scalable platform concerning our COVID-19 research efforts in order to find new antivirals. As the presentation will detail some aspects of our supercomputer HPC implementation and of its high performance cloud computing counterpart, I will also discuss some perspective concerning the use of quantum computing in the pharma industry.

Biography: Jean-Philip Piquemal is CSO and co-founder of Qubit Pharmaceuticals. He is also distinguished Professor of Theoretical Chemistry at Sorbonne Université (SU) and Director of the Laboratoire de Chimie Théorique (SU/CNRS). He is Principal Investigator of the Extreme-Scale Mathematics-based Computational Chemistry European Research Council Synergy project. His research is performed in strong interdisciplinary interaction with applied mathematics and high performance computing.

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