Le Service de Modélisation et d’Imagerie Moléculaire

Le Service de Modélisation et d’Imagerie Moléculaire

 

Dr. Fabien Fontaine-Vive, responsable du service

Lien vers mon profil UCAresearchgate


Keywords: computational chemistry, quantum chemistry, molecular dynamics

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.

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

Relevant publications

"Pan-genotypic hepatitis C virus Inhibition by natural products derived from the wild egyptian artichoke", J. of Virology, 2016

"Optimization of cosmetic preservation : water activity reduction", Int. J. of Cosmetic Science, 2015

"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

"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

Matériels :

6 Xeon X5650 (Dual Core 2.66 GHz) 
Le Service de Modélisation et Imagerie Moléculaire de la PFTC est situé au 2ème Etage du bâtiment Recherche Chimie de l’Université de Nice-Sophia Antipolis, porte 311.

Pour toutes informations, contactez le responsable
Dr Fabien Fontaine-Vive
Tél. : +33 (0) 4 92 07 61 23
Fax : +33 (0) 4 92 07 61 25
Mél : fabien.fontaine-vive@unice.fr

Publications

  • Inhibition mechanism of antiviral drugs, protein/DNA interactions

"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

"New insights into the epigenetic activities of natural compounds", Melita Vidakovic, Fabien Fontaine Vive, Alain Burger, Nadine Martinet et al., OBM Genetics 2018

"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

"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

"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

"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

"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

"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

"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

  • Catalysis with nanoparticles and metal complexes, thin films

"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

"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

"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

"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

"Effective work function of a TiN/HfO2/SiO2/Si MOS stack : ab-initio treatment", P.Y. Prodhomme, F. Fontaine-Vive, P. Blaise, App. Phys. Lett., 2011, 99, 022101

"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

  • DNA vibration and base-pair opening

"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

  • Proton transfer and reactivity

"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

"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