Dr. Fabien Fontaine-Vive
Research Engineer – Head of the Facility
- Overview
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The Molecular Modeling and Imaging Facility offers several levels of support :
- Scientific expertise and consulting
- Conducting research studies through collaborations or formal agreements
- Scientific and technical assistance throughout research projects
- Basic training in molecular modeling software and computational tools
- Access to dedicated computational workstationsFormulaire de demande d'analyses
Areas of Expertise
The facility provides computational resources and scientific expertise in the following areas:
- Molecular structure and dynamics: Determination of minimum-energy conformations and molecular dynamics simulations using AMBER
- Molecular and spectroscopic properties: Calculation and prediction of molecular properties and spectroscopic observables, including UV–Vis, ECD, IR, NMR, and neutron spectroscopy
- Computational quantum chemistry: Investigation of chemical reactivity using quantum chemical methods
- Materials science: Computational modeling and simulation of materials and their physical and chemical properties.Relevant publications
Computational biochemistry
"A Remarkable Catalyst-Free Photochemical Alkene Hydrophosphination with Bis(trimethylsilyl)phosphonite", JACS Au, 2025
"New phenylspirodrimanes from the Sponge-Associated Fungus Stachybotrys chartarum MUT 3308", Marine Drugs, 2023
"Chlortetracycline, a Novel Arf Inhibitor That Decreases the Arf6-Dependent Invasive Properties of Breast Cancer Cells", Molecules, 2021
"Pan-genotypic hepatitis C virus Inhibition by natural products derived from the wild egyptian artichoke", J. of Virology, 2016
"Atomistic model of DNA: Phonons and base-pair opening", Phys. Rev. E, 2007
"How phonons govern the behavior of short strong hydrogen bonds in Urea-Phosphoric Acid", J. Am. Chem. Soc., 2006
Materials DFT modeling
"CuMg₂GaS₄: A novel photocatalyst with promising properties", Multidiscipline Modeling in Materials and Structures, 2025
"Synergies in the catalytic activity of bimetallic nanoparticles and new synthetic methods for the preparation of fine chemicals", Chem. Cat. Chem., 2014
"Effective work function of a TiN/HfO2/SiO2/Si MOS stack : ab-initio treatment", App. Phys. Lett., 2011 - Publications
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"A Remarkable Catalyst-Free Photochemical Alkene Hydrophosphination with Bis(trimethylsilyl)phosphonite", E. Bréger, J. Dussart-Gautheret, R. Taakili, F. Fontaine-Vive, C. C. Cummins, R. Benhida, JACS Au, 2025
"Development of a reliable, sensitive, and convenient assay for the discovery of new eIF5A hypusination inhibitors", O. Benaceur, P. Ferreira Montenegro, M. Kahi, F. Fontaine-Vive, N. M. Mazure, M. Mehiri, F. Bost, P. Peraldi, PLOS One, 2025, 20(2), e0308049
"CuMg₂GaS₄: A novel photocatalyst with promising properties", Hocine H., Khelfaoui F., Al-Douri Y., Boudia K., Fontaine-Vive F. et al., Multidiscipline Modeling in Materials and Structures, 2025
"Silver- and Gold-Catalyzed Divergent Cascade Cycloisomerization / [3 + 2] versus [2+2+1] Cycloaddition towards a Stereoselective Access to Heterohexacyclic Derivatives", E. Gentilini, A. Bouschon, V. Davenel, F. Fontaine-Vive, J.-M. Fourquez, V. Michelet, Chemical Science, 2025
"Ruthenium-Catalyzed Enyne Metathesis: an Entry to Functionalized Azaborine Heterocycles", Mao K., Fontaine-Vive F., Melot R, Michelet V., Organic Letters, 2025
"First-Principles Analysis of CuMg2InS4: Insights into Optical, Piezoelectric, and Thermoelectric Properties", Sadouki, O., Khelfaoui, F., Fontaine-Vive F. et al., J. Electron. Mater., 2023
"New phenylspirodrimanes from the Sponge-Associated Fungus Stachybotrys chartarum MUT 3308", M. Dayras, F. Fontaine-Vive, M. Mehiri et al., Marine Drugs, 2023, 21(3), 135
"Chlortetracycline, a Novel Arf Inhibitor That Decreases the Arf6-Dependent Invasive Properties of Breast Cancer Cells", E. Macia, M. Vazquez-Rojas, A. Robiolo, R. Fayad, S. Abélanet, I. Mus-Veteau, F. Fontaine-Vive, M. Mehiri,F. Luton, M. Franco, Molecules, 2021, 26(4), 969
"Indium-Catalyzed Cycloisomerization of 1,6-Cyclohexenylalkynes", V. Davenel, C. Puteaux, C. Nisole, F. Fontaine-Vive, J.M. Fourquez, V. Michelet, Catalysts, 2021, 11(5), 546
"Gold-catalyzed cycloisomerization of 1,6-cyclohexenylalkyne: an efficient entry to bicyclo[3.2.1]oct-2-ene and bicyclo[3.3.1]nonadiene", Davenel V., Nisole C., Fontaine-Vive F., Fourquez J.-M., Chollet A.-M., Michelet V., The Journal of Organic Chemistry, 2020, 85, 19, 12657–12669
"Silver-catalyzed intramolecular [4+2] cycloaddition reaction of amide-1,6-enynes", X. Chen, Fabien Fontaine-Vive, S. Poulain-Martini, V. Michelet, Catalysis Communications, 2020, Vol. 147, 106117
"Electronic Transitions and ESIPT Kinetics of the Thienyl-3-HydroxychromoneNucleobase Surrogatein DNA Duplexes: a DFT/MD-TDDFT Study", C. Kenfack, F. Fontaine-Vive, Y. Mely, A. Burger, RSC Advances, 2020, 10, 7349-7359
"In(OTf)3-Catalysed Easy Access to Dihydropyranocoumarin and Dihydropyranochromone Derivatives", Boufroua N., Dunach E., Fontaine-Vive F., Achouche-Bouzroura S., Poulain-Martini S., New J. Chem., 2020, 44, 6042-6052
"New bioactive chlorinated cyclopentene derivatives from the marine-derived Fungus Phoma sp", M. Elsebai, H.A. Ghabbour, N. Legrave, F. Fontaine-Vive, M. Mehiri, Medicinal Chemistry Research, 2018, 27, p. 1885–1892
"New insights into the epigenetic activities of natural compounds", Melita Vidakovic, Fabien Fontaine-Vive, Alain Burger, Nadine Martinet et al., OBM Genetics 2018, vol. 3, issue 3
"Biguanide Antidiabetic Drugs: Imeglimin Exhibits Higher Proton Basicity but Smaller Lithium-Cation Basicity than Metformin in Vacuo", E. D. Raczyńska, J-F. Gal, P-C. Maria, F. Fontaine-Vive, ACS Omega, 2018, 3 (12), pp 17842–17852
"Pan-genotypic Hepatitis C Virus Inhibition by Natural Products Derived from the Wild Egyptian Artichoke", M. Elsebai, G. Koutsoudakise, V. Saludese, G. Pérez-Vilaró, A. Turpeinen, S. Mattila, A. M. Pirttilä, F. Fontaine-Vive, M. Mehiri, A. Meyerhans and J. Dieze, J. of Virology, 2016, vol. 90 no. 4 1918-1930
"Rational Design of Push–Pull Fluorene Dyes: Synthesis and Structure–Photophysics Relationship", Janah Shaya, Dr. Fabien Fontaine-Vive, Dr. Benoît Y. Michel, Prof. Dr. Alain Burger, Chem. Eur. J., 2016, 22, 1-12
"Optimization of cosmetic preservation: water activity reduction", A. Kerdudo, F. Fontaine-Vive, A. Dingas, C. Faure, X. Fernandez, Int. J. of Cosmetic Science, 2015, 37, 31-40
"Artificial nucleobase-amino acids conjugates : a new class of TAR RNA binding agents", J.P. Joly, G. Mata, P. Eldin, L. Briant, F. Fontaine-Vive, M. Duca and R. Benhida, Chem. Eur. J., 2014, 20(7):2071-9
"New isocyanide antibiotics with broad spectrum against Gram-negative pathogens produced by cultures of an unidentified fungus", N El Aouad, V Gonzalez, M De la Cruz, L Lorenzo, JR Tormo, J Martin, I Perez-Victoria, C Diaz, F Vicente, F Fontaine-Vive, OP Thomas, O Genilloud, F Reyes, Planta Med 2014, 80 - P1L72
"Synergies in the catalytic activity of bimetallic nanoparticles and new synthetic methods for the preparation of fine chemicals", I. Francesco, F. Fontaine-Vive, S. Antoniotti, Chem. Cat. Chem., 2014, vol. 6, Issue 10, p. 2784-2791
"Novel radical tandem 1,6-enynes thioacylation / cyclisation: Au-Pd nanoparticles catalysis versus thermal activation as a function of the substrate specificity", I. Francesco, J. Giauffret, F. Fontaine-Vive, J. Edwards, G. Hutchings, S. Antoniotti, Tetrahedron, 2014, vol. 70, Issue 51, p. 9635-9643
"Access to polycyclic derivatives by triflate-catalysed intramolecular hydroarylation", B. Cacciuttolo, S. Poulain-Martini, F. Fontaine-Vive, M. A. H. Abdo, H. El Kashef, E. Dunach, EuroJOC 2014, vol. 2014, Issue 33, p. 7458-7468
"On the structure of thorium and americium adenosine triphosphate complexes", S. Mostapha ; F. Fontaine-Vive ; N. Boubals ; N. Zorz ; P. Solari ; M.C. Charbonnel ; C. Den Auwer, Int. J. of Rad. Biol., 2014, 90(11):966-74
"On the use of X ray Absorption Spectroscopy to elucidate the structure of lutetium adenosine mono and triphosphate complexes", S. Mostapha, F. Fontaine-Vive, M. Gaysinski, D. Guillaumont, L. Massi, I. Monfardini, P.L. Solari, O.P. Thomas, M. C. Charbonnel, C. Den Auwer, Anal. Bioanal. Chem, 2014, 406(4):1049-61
"Experimental and Theoretical Studies on the Bismuth-Triflate-Catalysed Cycloisomerisation of 1,6,10-Trienes and Aryl Polyenes", J. Godeau, F. Fontaine-Vive, S. Antoniotti, E. Dunach, Chem. Eur. J., 2012, 18(52):16815-22
"Ab initio calculation of effective work functions for a TiN/HfO2/SiO2/Si transistor stack", P.Y. Prodhomme, F. Fontaine-Vive, P. Blaise, App. Phys. Lett., 2011, 99, 022101
"Collagen and component polypeptides: low frequency and amide vibrations", F. Fontaine-Vive, M. Johnson, G.J. Kearley, Chem. Phys., 2009, vol. 355, p.141-148
"Force-induced structural transitions in cross-linked DNA films", A. André, F. Fontaine-Vive, T. Forsyth, V. Maoller, H. Fisher, G. Maret, T. Gisler, Eur. Biophys. J., 2008, 37, p.749-757
"NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations", F. Merzel, F. Fontaine-Vive, M. Johnson, Comp. Phys. Comm., 2007, vol.177, p.530-538
"Atomistic model of DNA: Phonons and base-pair opening", F. Merzel, F. Fontaine-Vive, M. Johnson, G. Kearley, Phys. Rev. E, 2007, vol.76, 031917
"Atomistic study of Metal/High-k interface", P.Y. Prodhomme, F. Fontaine-Vive, P. Blaise et al., Sim. of Semiconduc. Dev. (SISPAD) 2007, p.437-440
"How phonons govern the behavior of short strong hydrogen bonds in Urea-Phosphoric Acid", F. Fontaine-Vive, M. Johnson, G. Kearley et al., J. Am. Chem. Soc., 2006, vol.128, p.2963-2969
"Phonon driven proton transfer in crystals with short strong hydrogen bonds", F. Fontaine-Vive, M. Johnson, G. Kearley, J. Cowan, J. Howard, S. Parker, J. Chem. Phys., 2006, vol.124, 234503
"Neutron vibrational spectroscopy gives new insights into the structure of poly(p-phenylene terepthalamide)", M. Plazanet, F. Fontaine-Vive et al., J. Am. Chem. Soc., 2005, vol.127, p.6672-6678 - Computing Resources & Contact
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24 CPU Intel Xeon X5650 with access to the HPC Azzurra computing center.
The Molecular Modeling and Imaging Facility of the Chemistry Technology Platform (PFTC) is located on the ground floor of the Chemistry Research Building at Université Côte d’Azur.
For further information, please contact the Facility Manager:
Dr. Fabien Fontaine-Vive
Tel.: +33 (0)4 89 15 01 76
Email: fabien.fontaine-vive@univ-cotedazur.fr