Molecular modelling and agricultural resources: ingredients, cosmetics and health

Scientific manager: Manuel Dauchez

Partners: Grand Reims

Official start date: 2017

Chairholder: Manuel Dauchez (PR)

Plants contain a prodigious source of ingredients and molecules which have an impact on health and ageing through their actions in the fields of nutrition, cosmetics and of course health (ageing, cancer, obesity, diabetes, heart, cutaneous and gastric diseases, toxicological problems, etc.).

Being able to understand, from the molecular scale to the mesoscopic scale, the systems involved in these different fields, and understand and dissect the mechanisms behind actions at these scales requires digital simulation and molecular modelling approaches.

The objectives of the chair are to identify and characterize new molecules by using innovative multiple screening approaches and understanding molecular mechanisms, or to understand the modes of action of molecules and ingredients already identified which still do not have direct applications.

The implementation of dedicated digital tools and of databases resulting from the work of stakeholders in the fields or existing ones in the public domain, will be at the heart of the MAgICS project, to both understand and interpret experimental data known in each of the scientific fields considered, but also to offer new interpretations, new industrial alternatives and/or new compounds whose actions can be tested and compared by competent experimental teams. Digital technology and molecular modelling must play a full role in discoveries and validations through the synergy of integrated scientific projects. Validation of theoretical data and modelling will be done with experimental approaches, which will be done on structural biochemistry approaches, initially by optical spectroscopy approaches on peptides/proteins produced from the re-use of plant co-products and biochemical characterisation tests.

This original approach makes it possible to combine in a multidisciplinary and transdisciplinary approach fields which can be exchanged bilaterally, and which are only rarely involved in global and integrated action.


Structure / function / dynamic relationships, molecular interactions and biological consequences, digital simulation, molecular modelling

Industrial partnerships:

Givaudan (in progress), atos/bull (in progress)

Scientific collaborations:

MEDyC CNRS (Pr L Martiny), ICMR (Pr JH Renault), C2I2 chair (CReSTIC – Pr Krajecki), AFERE chair (INRA – Pr Caroline Remond), ABI chair (AgroParisTech – Pr F Allais (in progress)), Biotechnologies chair (CentraleSupElec – Pr P Perre), Dr Laurence Lins (Gembloux-Belgium), Pr A matagne (ULg-Belgium), Pr B Bochicchio (Potenza – Italy), Pr A Bonvin (Utrecht – Netherlands), etc.