Thursday, October 29th 2020                           



Our team is specialized in the study of the structure, properties and non-covalent interactions of molecular systems. Our multidisciplinary approach consists of combining experimental measurements and theoreti-cal tools via spectroscopic methods and molecular modelling covering a wide range of methodologies, from quantum chemistry (QM) to QM/QM’ and QM/MM hybrid methods, but also molecular dynamics and docking.

Our research work are essentially focused on these four research topics:

ModES team possess a wiki page (only available from the University of Nantes) that includes the list of our articles, the program of our weekly seminar (see program : ModES-Spring2016.pdf  ). » ), the usage of various softwares/scripts and, that is also dedicated to the CEISAM (and regional) computing cluster(s).

ModES members:

Team leader : Jean Yves LEQUESTEL

Researchers and (assistant) professors Engineers PhD students and Postdoctoral fellows
VACHER Morgane
BESSEAU François (Optical spectroscopy)
BLONDEL Aymeric (Computing cluster)
GOUPILLE Anaïs (Optical spectroscopy)
SMIDA Hassiba
ASAD Mohammad
MERRITT Isabella
MOHAMAN Hamissou
SARKAR Rudraditya
SARR Serigne

Specific equipments (in ModES & in Equipement):

Computing clusters(Engineer A.Blondel):

Cluster Troy part1: 16 nodes
2x-Intel Hexa-Core Xeon X5650  @ 2.67Ghz under Linux

Cluster Troy part2: 19 nodes for the ERC Marches project
2x-Intel Octo-Core Xeon E5-2670 @ 2.60Ghz under Linux

Cluster Pekka : 9 nodes pour le projet ArronaxPlus
2x-Intel Octo-Core Xeon E5-2670 @ 2.60Ghz under Linux

Cluster Pauli: 7 nodes
2x-Intel Quad-Core Xeon E5472 @ 3.00Ghz under Linux


Spectroscopy (Engineer A.Goupille) :

  • FTIR spectrometers (Bruker Vertex70 and Tensor 27)
  • UV-visible spectrometers (Shimadzu UV-2501 PC)

4 gloves boxes (Engineer F.Besseau)

    Caractéristiques :
  • Glove box: I-BOX Noroit Labo
  • purged under anhydrous atmosphere or nitrogen

Ongoing scientific projects and grants (2012 – now) :

PIRAMID , Protein Interaction in Rational Appaoches for Medical Innovative Drug, regional grant (scientific dynamic) (2016-2021)

Grant: 1 000 000 euros
Head of the consortium: J. Le Breton, S. Collet and J.-Y. Le Questel
Consortium: Université de Nantes (CEISAM UMR6230, UFIP UMR 6286, IICiMed EA 1155), INSERM Nantes/Université de Nantes (Institut du Thorax UMR 1087), Université d'Angers (SONAS EA 921 ), Université du Mans (IMMM UMR 6283) and INSERM/Université de Nantes/Université d'Angers (CRCNA UMR 892).
Objectives: Design of inhibitors of specific protein-protein interactions targeting various pathologies .


MES-TransMed (Modelling and Spectroscopy of Drugs by Transport protein ) regional grant (scientific challenge) (2014-2017)

Grant: 200 000 euros
Principal investigator: Dr Adèle Laurent
Partner: Prof. Fabrice Fleury, Université de Nantes, Laboratoire UFIP, UMR 6286
Objectives: Computational and experimental characterization of the interactions between a transport protein and Rad51 specific inhibitors. .


ECRIN (Etudes pour la Conception Rationnelle d' Insecticides Néonicotinoïdes ) regional grant (scientific challenge) (2013-2017)

Grant: 282 000 euros
Principal investigator : Prof. Jean-Yves Le Questel
Partners: Prof. Steeve Thany, Université d'Orléans, Laboratoire de Biologie des Ligneux et des Grandes Cultures, UPRES EA 1207 ; Prof. Jacques Lebreton, Laboratoire CEISAM, UMR 6230, Université de Nantes, Prof. Olivier Cocqueret, CRCNA, UMR Inserm 892, Université d'Angers
Objectives: Rational design through a multidisciplinary and multi- scale approach of new insecticides targeting nAChRs .


SAPOMAP (Simulations Ab initio des Propriétés Optiques de Macrocycles Alternatifs aux orphyrines ) regional grant (scientific challenge) (2013-2017)

Grant: 200 000 euros
Principal investigator: Prof. Denis Jacquemin
Partners: Prof. Olivier Siri, Université Aix-Marseilles, Laboratoire CiNAM, UMR 7325
Objectives: Evaluation of azacalixphyrines abilities for useful applications with the help of quantum chemistry.


ProOFE , Probing Organic Fluorine Effects on molecular properties, national grant for young scientists (2013-2016)

Grant: 219 960 euros
Principal investigator : Dr. Jérôme Graton
Partners: Dr. Bruno Linclau, University of Southampton, United-Kingdom
Objectives: The central purpose of the ProOFE project is to quantify and rationalize the effects of fluorination on molecular properties of functional groups relevant to medicinal chemistry.


Collaboration Syngenta, Hydrogen- bond basicity measurements of nitrogen heterocyclic fragments of potential agrochemical compounds (3 months, 2014)

Grant: 16 000 euros
Principal investigator: Prof. Jean-Yves Le Questel


LABEX IRON Project, Innovative Radiopharmaceuticals in Oncology and Neurology (2012-2020)

Grant: 4 500 000 euros
Principal investigator: Prof. Françoise Kraeber-Bodéré
Partners: CRCNA UMR 892, GIP Arronax, LEMNA EA 4272, SPHERE EA 4275, SUBATECH UMR 6457, MiNT UMR 1066, ISTCT UMR 6301, ICOA UMR 7311, Ecole Nationale Supérieure de Chimie de Rennes, IPHC UMR 7178, NiND UMR 825, CERRP UMR 930
Objectives: establish an international research network for translational medicine with the aim to move new drugs for personalized medicine, into clinical. Three areas are targeted: functional imaging of neurodegenerative diseases, phenotypic imaging in neurology and oncology, and nanomedicine and targeted radiotherapy .


ArronaxPlus EQUIPEX project(2012-2019)

Grant: 8 000 000euros
Principal investigator: Dr. Jacques Barbet
Partners: CRCNA UMR 892, GIP Arronax, SUBATECH UMR 6457, CHU de Nantes
Objectives: gathering five scientific and technological platforms: radionuclide production, chemistry and radiopharmaceutical, preclinical testing and clinical research, experimentation under beam, and education.


ERC MARCHES, Modelling of Architectures Ruled by Coupled or Heightened Excited States (2012-2017)

Grant: 1 500 000euros
Principal investigator: Prof. Denis Jacquemin
Partners: CRCNA UMR 892, GIP Arronax, SUBATECH UMR 6457, CHU de Nantes
Objectives: Rationalization and optimization of the relationships between electronic excited states of complex molecular systems including several photochromic units (diaryléthènes, azobenzènes, spiropyranes…).

Main collaborations:

For the research topic Investigating the chemistry of radionuclides :

For the research topic Light-(macro)molecules interactions :

  • Carlo Adamo, Ilaria Ciofini et Aurélie Perrier (Paris Tech)  Institut de recherche Chimie Paris, équipe de Modélisation des Systèmes Complexes
  • Benedetta Mennucci (université de Pise) DCCI “Dipartimento di Chimica e Chimica Industriale” Mennucci Research Group
  • Hubert Le Bozec , Véronique Guerchais et Julien Boixel (iSCR Rennes « Institut des sciences chimiques de Rennes » ) équipe O2 « Organometallics for Optics ».
  • Boris Le Guennic et Abdou Bouccekine , (iSCR Rennes « Institut des sciences chimiques de Rennes » ) UMR 6226, Chimie théorique inorganique groupe.
  • Stéphane Aloïse (Université de Lille 1) Laboratoire de Spectrochimie Infrarouge et Raman, UMR 8516, équipe Photoréactivité et dynamique en phase condensée
  • Xavier Blase (Institut Néel, université de Grenoble-Alpes) équipe de Matière condensée théorique
  • Olivier Siri ( Université Aix-Marseilles) Laboratoire CiNAM, UMR 7325 Ingénierie moléculaire et matériaux fonctionnels,
  • Fabrice Fleury (Université de Nantes) Unité Fonctionnalité et ingénierie des Protéines (UFIP) UMR 6286, équipe Mécanisme et régulation de la réparation de l'ADN.
  • Gilles Ulrich (ICPEES - Institut de Chimie et Procédés pour l'Énergie, l'Environnement et la Santé)
  • Daniel Vercauteren (université de Namur) Unité de chimie physique théorique et structurale, Laboratoire de chimie théorique

For the research topic Molecular interactions and ligands of biological interest: