Curriculum Vitae

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Research keywords

Computational and theoretical chemistry Molecular Modeling Biomolecules Enzyme Reactivity
Quantum Chemistry Molecular Mechanics QM/MM Methods Molecular Dynamics
Semiempirical Methods Linear Scaling Algorithms Reaction Paths Protein pKa

Positions

  • since 2020: Infrastructure Architect at Rakuten Group, Tokyo.
  • 2016-2020: Director of the EXPLOR High Performance Computing Center hosted by the UniversitĂ© de Lorraine
  • since 2007: Professor of Computational Chemistry, UniversitĂ© de Lorraine (on leave since 2020)
  • 1999-2007: Associate Professor of Computational Chemistry, UniversitĂ© Henri PoincarĂ© - Nancy I
  • 1998-1999: Post-doctoral fellow, Pennsylvania State University (group of Prof. Kenneth M. Merz, Jr.)

Education

  • 2006: Habilitation in Computational and Theoretical Chemistry, UniversitĂ© Henri PoincarĂ© - Nancy I
  • 1994-1998: Ph.D. in Computational and Theoretical Chemistry, UniversitĂ© Henri PoincarĂ© - Nancy I, under the supervision of Prof. Jean-Louis Rivail
  • 1993-1994: M.S. in Computational and Theoretical Chemistry, UniversitĂ© Henri PoincarĂ© - Nancy I
  • 1991-1995: M.S. in Physical Chemistry, Ecole Normale SupĂ©rieure de Lyon (ENS Lyon)
  • 1989-1991: "Classes prĂ©paratoires aux Grandes Ecoles", Louis-Le-Grand, Paris

Research Activities

Research Record

  • Scientific production: 48 articles in international peer reviewed journals
  • Other publications: 3 book chapters
  • h-index: 26 (source: Google Scholar)
  • Invited talks in national or international meetings: 20
  • Invited lectures: 7
  • Invited talks in institutions: 13

Student supervised

  • 8 Ph.D. students
  • 11 M.S. students

Grants, Honors & Awards

Scientific collaborations (as PI) Years Funding sources
Bogazici University, Turkey 2013-2014 CNRS - Tubitak
2009-2010 CNRS - Tubitak
2006-2007 PHC Bosphorus
Istanbul Technical University, Turkey 2016-2017 PHC Bosphorus
2014-2015 PHC Bosphorus
University of Copenhagen, Denmark 2010 Frency Embassy
2010 French-Danish mobility program
Industrial Research Contracts Years
Sanofi Aventis 2003-2005
Aventis Pharma 2001-2002
Scientific collaborations (as a participant) Years Funding sources
ANR Blanche: CREAM 2009-2012 Agence Nationale de la Recherche
ACI IMPBio: SIRE 2004-2007 French Ministry of Research
ACI GRID: GRID-ASP 2002-2005 French Ministry of Research

Conferences organized or co-organized

  • 2 CECAM workshops
  • 1 ACS meeting

Teaching

  • B.S. in Physics & Chemistry: Atoms and Chemical Bonding
  • B.S. in Life Sciences: Atoms and Chemical Bonding
  • M.S. in Chemistry, year 1: Molecular Modeling
  • M.S. in Chemistry, year 2: Biopolymers and Molecular Modeling of biomolecular systems
  • French Network of Theoretical Chemistry (M.S. level): Combined QM/MM Methods, Fortran, Python, Unix Scripting, Linear Scaling Methods in Chemistry, ...

Research Administration

Current academic duties

  • Director of the EXPLOR High Performance Computing Center hosted by the UniversitĂ© de Lorraine (HPC regional centre, 3.0 millions € of budget for 2015-2018)
  • Elected member of the laboratory council (SRSMC laboratory, 2015-2017)
  • Board member of the CNRS Research Groupe CORREL (Correlated Methods for Electronic Structure) since 2011
  • Board member of the French Network of Theoretical Chemistry (since 2010)
  • Mailing-list administrator of the French Network of Theoretical Chemistry (rctf-membres@asso.univ-lorraine.fr)

Expertise and editorial activities

  • Member of the AMBER software development team
  • Member of the Editorial Board of Computatioal Chemistry Highlights
  • Expert for Agence National de la Recherche (ANR), French and European Computating Facilities (GENCI & PRACE)
  • Board member of the Scientific Council of the HPC Centre of the UniversitĂ© de Strasbourg (since 2017)
  • Referee for various peer reviewed journals: Eur. J. Med. Chem., J. Chem. Inf. Model., J. Chem. Theory. Comput., J. Mol. Biochem., J. Molec. Model., J. Phys. Chem., Theor. Chem. Acc., etc.
  • Member of Ph.D. thesis committees: 19 included 4 abroad (Spain, Turkey)
  • Panel member for academic hiring: 4

Miscellaneous

  • Member of the American Chemical Society and of the SociĂ©tĂ© Française de Biophysique (GGMM subsection: Groupe de Graphisme et de ModĂ©lisation MolĂ©culaire)
  • Computer programming: C, Fortran, Python, MPI, OpenMP, High Performance Computing (HPC)
  • Use of various HPC national and regional centers; GPU computations
  • Knowledge of web development (html, wikis, SQL, mailing-list)
  • Software development (git)
  • Hardware and software administration (installation and maintenance of a ~500 core cluster:Linux administration, Queuing system, NFS, Storage arrays, etc.)
  • 1997: 12 months military service as scientist hosted by the laboratory "Structure et RĂ©activitĂ© aux Interfaces", UniversitĂ© Pierre et Marie Curie, Paris