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TERATEC 2017 Forum
Workshop 2 - Wednesday, June 28 from 9h00 to 12h30
Health - Perspectives for Personalized Medicine in 2025

Simulating bio-mimetic polymers
Dr. Michel MASELLA, CEA – Centre de Saclay, Direction de la Recherche Fondamentale, Laboratoire de Biologie Structurale et de Radiobiologie

Summary : Molecular modeling approaches based on empirical inter-atomic potentials are the sole efficient theoretical methods able to simulate microscopic systems on long enough time intervals (at the nanosecond scale and above). However, these potentials are calibrated from very large set of experimental data to ensure their quality, as in the case of peptide/protein systems.

When considering new families of macro molecules able to mimic the biological functions of proteins, the lack of experimental data prevent the development and then the use of molecular modeling approaches as a complement to experiment. Our research group is developing a new molecular modeling approach calibrated by considering only theoretical data (computed from quantum chemistry methods) and that are well suited to be used on modern parallel computational architectures. This new method allows one to efficiently investigate the properties of any kind of microscopic systems, regardless of the fact they are already synthetized or not.

We will present here an application of our new modeling method, called “ab initio”, regarding a new family of urea polymers developed by the team of Gilles Guichard (University of Bordeaux-Pessac) and that are presently evaluated as potential new drugs against breast cancer in our laboratory.

Biography :
  • Graduate of the Ecole Normale Supérieure de Lyon
  • Phd in Physical Chemistry
  • Research Engineer at the French Nuclear Angency
  • Main developper of the molecular dynamics code POLARIS(MD)
  • Member of the steering committee of the Centre de Calcul et de Recherche Technologique (CCRT)
  • Former member of the ANR selection committee COSINUS and Modèle Numérique

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Find the technical workshops of the TERATEC Forum on the theme of HPC in health and download the presentations

Teratec 2016 Forum : HPC technologies and applications in the healthcare sector

Teratec 2014 Forum : HPC and Healthcare: From therapeutic research to personalized medicine

Teratec 2013 Forum : HPC in Biology and Health

For any other information regarding the workshops, please contact :

Jean-Pascal JEGU
Tel : +33 (0)9 70 65 02 10
2, rue de la Piquetterie


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