Molecular Modelling and Natural Polyphenol Compounds

1997-2005 Lecturer/Assistant Professor – Pharmacy School of Limoges (France)

Scientific and Technical Knowledge

From 2000:            Development of a Molecular Modeling Group in the Pharmacy School (EA 4021)

Use of quantum chemical methods to understand and predict redox properties of natural polyphenols: thermodynamics and kinetics studies of Electron Transfer (ET) and Hydrogen Atom Transfer (HAT) between antioxidant compounds and free radicals

Semi-empirical, ab-initio and DFT calculations to estimate (i) 3D conformations, (ii) Bond Dissociation Enthalpies (BDEs), (iii) Ionisation Potential (IPs), (iv) spin densities, (v) transition states, (vi) thermodynamics of reactions (DH and DG), (vii) free energies of activation (DG^#), (ix) rate constants (k^TST of ET and HAT including tunneling effects) -> Structure Antioxidant Activity Relationship of large series of polyphenols

Dimerisation processes and p-stacking interaction (DFT-D) between polyphenols

TD-DFT to theoretically estimate UV/visible absorption spectra

Solvent effects evaluation, explicitly or implicitly (continuum model – PCM models)

Computational facilities

Member of the scientific committee for the regional supercomputer CALI. Project manager for computational facility proposals to the National Institute for Development and Resources in Intensive Scientific computing (more than10000h per year)

Installation and Use of UNIX and Linux Workstations and Molecular Modeling Softwares: Gaussian 98 & 03, Insight II (Discover3, Turbomole), AMBER, Mopac, Ampac, Hyperchem, TheRate…

1997-1999:             Change in Thematic from Solid State Physics to Pharmaceutical problems

Evaluation of the Antioxidant Capacity of Flavonoids issued from fruit and vegetables (by using Chemiluminescence, EPR, Gamma Radiolysis)

Collaboration for Quantum Chemistry Calculations / Antioxidants / Polyphenols / Oxidative Stress

Laboratory for Chemistry of Novel Materials (Mons – Belgium) (~ 1 month per a year from 2003

+ Invited Professor in 2006 and 2010)

Institute of Medical Chemistry and Biochemistry, Faculty of Medicine (Olomouc – Czech Republic)

Chemical-Physics group – CNRS UMR 8601 (Paris V – France)

Institute of Microbiology, Academy of Sciences of the Czech Republic (Prague – Czech Republic)

Department of Physical Chemistry (Olomouc – Czech Republic)

Institut Kajian Ubat Semulajadi, Pharmacy School (Shah Alam – Malaysia)

Madrid Institute for Advanced Studies, IMDEA in Nanoscience (Madrid, Espagne) + Instituto de Ciencia Molecular Universidad (Valencia, Espagne)

LCMAB – UMR 6001, Université Nice-Sophia Antipolis (Nice – France)

Chemical Theory Lab, Université Pierre et Marie Curie (Paris – France)

Chemical-Physics Lab, Université Paris-Sud 11 (Orsay – France)

Supervising & Pedagogy

Supervisor of 1 Post-Doc (from Ireland) + 6 PhD students + 1 Master 2 and several Master 1

Reviewer of publications in different international journals

Member of the examination board for different PhDs (David Kozlowski – Limoges 2007 ; Sébastien Fiorucci – Nice 2006 ; Redouane Mokrini – Limoges 2006 ; Claude Calliste – Limoges 2001 ; Abdelghafour Marfak – Limoges 2003)

Several seminars & Oral communications (invited or not, in English and in French), posters and

20 international publications

Lectures on Physics, Biophysics and Molecular Modeling for students in Biology & Pharmacy (~200 h per a year)

Activity leader in the Scientibus (a bus containing and exhibiting experiences in Physics, Chemistry and Biology for students from primary and secondary schools of the Limousin region: http://www.unilim.fr/scientibus/)

1996-1997 Post-Doc in the Laboratory for Optical Materials (CEA) in Tours (France)

Calculations with a finite element program – Simulation of thermical exchanges in multilayer structures exhibiting infrared furtivity properties

1992-1996 PhD in the laboratory of Electronics for Irradiated Polymers by Ion Beams, Limoges (France)

Scientific and Technical Knowledge

User of a particle accelerator HVEE 400kV / Deposition of Fullerene C₆₀ thin films / Measurements of Electrical and Optical properties

Study of Electrical, Electronic and Optical properties of implanted C₆₀ solids

Collaboration & Communication

2 oral communications (in French), 8 posters and 6 international publications

Collaboration with the Cavendish Laboratory in Cambridge (UK)

Lectures on Physics

1992 Master training in Center of Radioprotection in Uranium Mines (COGEMA), Bessines (France)

Measurements of alpha particle emission