Dr. Fabien Fontaine-Vive, Ingénieur responsable du service
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Plusieurs niveaux de prestations sont proposés :
Expertise et conseil.
Prise en charge d’une étude (dans le cadre d’une collaboration ou d’une convention).
Accompagnement lors d’une étude.
Formation de base à l’utilisation des matériels et des logiciels de modélisation.
Mise à disposition d’une station de travail.Formulaire de demande d'analyses
Savoir faire
Les problématiques que l’on est à même d’étudier avec les matériels et logiciels du service peuvent se classer comme suit :
- Déterminer les conformations d’énergie minimale, dynamique moléculaire (AMBER)
- Calculs de propriétés moléculaires et spectroscopiques (UV, ECD, IR, RMN, neutrons....)
- Etude de la réactivité chimique par les méthodes de la chimie quantique.
- Applications aux sciences des matériaux.
Research Interests
Inhibition mechanism of antiviral drugs (molecular dynamics, docking)
Catalysis with nanoparticles and metal complexes, thin films (DFT methods)
Computational biochemistry
Relevant publications
"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
"New bioactive chlorinated cyclopentene derivatives from the marine-derived Fungus Phoma sp", Medicinal Chemistry Research, 2018
"Pan-genotypic hepatitis C virus Inhibition by natural products derived from the wild egyptian artichoke", J. of Virology, 2016
"How phonons govern the behavior of short strong hydrogen bonds in Urea-Phosphoric Acid", J. Am. Chem. Soc., 2006
Materials DFT modeling
"First-Principles Analysis of CuMg2InS4: Insights into Optical, Piezoelectric, and Thermoelectric Properties", J. of Electron. Mater., 2023
"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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"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, 2024
"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 - Matériel & contact
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12 Intel Xeon X5650 + accès au mésocentre HPC Azzurra
Le Service de Modélisation et Imagerie Moléculaire de la PFTC est situé au 6ème Etage du bâtiment Recherche Chimie de l’Université Côte d'Azur
Pour toutes informations, contactez le responsable
Dr Fabien Fontaine-Vive
Tél. : +33 (0) 4 89 15 01 76
Mél : fabien.fontaine-vive@univ-cotedazur.fr
