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 Publications :N. Ben Amor, S. Hoyau, D. Maynau, V. Brenner. Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods. J. Chem. Phys. 148, 184105 (2018). (LIDYL/SBM-LCPQ)
F. Ben Nasr, A. Pérez Mellor, I. Alata, V. Lepère, N. Jaidane, A. Zehnacker. Stereochemistry-Dependent Hydrogen Bonds Stabilise Stacked Conformations in Jet-Cooled Cyclic Dipeptides: (Ld) Vs. (Ll) Cyclo Tyrosine. Faraday Discuss., in press. (2018). (ISMO)
A. Perez-Mellor, I. Alata, V. Lepère, A. Zehnacker. Chirality Effects in the Structures of Jet-Cooled Bichromophoric Dipeptides. J. Mol. Spec., A 349, 71–84 (2018). (ISMO)
M. Briant, E. Mengesha, M.-A. Gaveau, B. Soep, J.-M. Mestdagh, L. Poisson. Dynamics of acetylene dimers hosted in helium droplets. Phys.Chem. Chem. Phys., 20, 2597-2605 (2018). (LIDYL/DyR)
S. Habka, W.Y. Sohn, V. Vaquero-Vara, M. Géléoc, B. Tardivel, V. Brenner, E. Gloaguen, M. Mons. On the turn-inducing properties of asparagine: the structuring role of the amide side chain, from isolated model peptides to crystallized proteins. Phys. Chem. Chem. Phys., 20, 3411-3423 (2018). (LIDYL/SBM)
I. Alata; A. Perez-Mellor; F. Ben Nasr; D. Scuderi; V. Steinmetz; F. Gobert; N. E. Jaidane; A. Zehnacker-Rentien. Does the Residues Chirality Modify the Conformation of a Cyclo-Dipeptide? Vibrational Spectroscopy of Protonated Cyclo-Diphenylalanine in the Gas Phase. J. Phys. Chem. A, 121, 7130-7138 (2017). (ISMO)
W. Y. Sohn, V. Brenner, E. Gloaguen and M. Mons. Local NH – p interactions involving aromatic residues of proteins: influence of backboneconformation and pp* excitation on the π H-bond strength, as revealed from studies of isolated model peptides. Phys. Chem. Chem. Phys., 18, 29969 - 29978 (2016). (LIDYL/SBM)
S. Kumar, B. Lucas, J. Fayeton, D. Scuderi, I. Alata, M. Broquier, K. Le Barbu-Debus, V. Lepère, A. Zehnacker. Photofragmentation Mechanisms in Protonated Chiral Cinchona Alkaloids. Phys. Chem. Chem. Phys. 18, 22668 (2016). (ISMO)
E. Gloaguen, B. Tardivel, M. Mons. Gas phase double-resonance IR/UV spectroscopy of an alanine dipeptide analogue using a non-covalently bound UV-tag: observation of a folded peptide conformation in the Ac-Ala-NH2–toluene complex. Struc. Chem. 27, 225 (2016). (LYDYL/SBM)
Conférence Invité :
V. Brenner (LIDYL/SBM)
Workshop SUSIB2015 : Spectroscopie Ultrarapide pour les Systèmes d’Intérêt Biologique, January 26-27 2015, Paris-Sud University, Orsay (France)
Electronic dynamics of model proteins chains: a synergetic theoretical and experimental approach
Atomic and molecular calculation software on massively parallel machines: present and futur@MDS/TGCC, June 10-11 2015, TGCC, CEA / DAM Ile de France, Bruyères-le-Chatêl (France)
Electronic dynamics of model proteins chains: toward the modeling of deactivation mechanisms of excited states with TURBOMOLE
N. Ben Amor (LCPQ)
TOUCAM2017, Les Toulousaines du Calcul Atomique et Moléculaire, 9-10 novembre 2017, Toulouse (France)
Méthodes CASSCF, RASSCF et GASSCF
E. Gloaguen (LIDYL/SBM)
Atoms, Molecules and Optics Conference, April 2015, Madrid (Spain)
Conformation-selective vibrational spectroscopy of model flexible systems: from subtle hyperconjugation effects to strong cation-anion interactions
M. Mons (LIDYL/SBM)
Chemistry and Physics at Low Temperatures, July 03-08 2016, Biarritz (France)
Local structures in a protein chain: interplay between main chain and side chain
International Symposium on Molecular Beams, June 25-30 2017, Nijmegen (The Netherlands)
Gas phase spectroscopy of histidine and asparagine residues in turns of a protein chain: gas phase vs. crystallized proteins.
SciX 2017: Frontiers of Far-and Deep- Ultraviolet Spectroscopy. October 8-13 2017, Reno (USA)
Conformer-selective spectroscopy of flexible molecules: when IR/UV double resonance techniques reveal peptide conformation
A. Zehnacker (ISMO
Chemical Resource Laboratory International Forum, October 19-20 2015 Tokyo (Japon)
Stereochemical effects in photostability of cinchona alkaloids
Pacifichem, December 15-19 2015 Honololu (Etats Unis)
Stereochemical effects in photostability of biomolecules
Gordon Conference on Molecular and Ionic clusters, January 17-22 2016 Ventura (USA)
Stereochemical Effects in Photochemistry of Isolated Clusters
Chemistry and Physics at Low Temperature, July 03-08 2016, Biarritz (France)
Chirality effects in the structure of α- and β-peptides: conformer-specific jet-cooled spectroscopy and vibrational circular dichroism studies
Electron dynamics of chiral systems, October 10-12 2016, Mayence (Allemagne)
Chirality-dependent spectroscopic properties of cyclic peptides
Réunion du réseau ITN ASPIRE, 11-12 septembre 2017, Cernay la Villle (France)
The Role of Chirality in the Conformational Preference of Dipeptides
Symposium “Chirality from Molecules to Materials: Advances in Experiment and Theory” de la conference de l’American Chemical Society, March 18-23 2018, New Orleans (USA)
The Role of Chirality in the Conformational Preference of Dipeptides
T. Very (LCPQ – LIDYL/SBM)
Journées Simulations numériques en Chimie, 23 mars 2016, Université Paris-Sud, Amphi. IPN, Bât 100, Orsay (France)
Dynamiques non-adiabatiques de peptides modèles
Communication Orale :
Workshop on Atomic and Molecular Physics (WAMP), Juin 2015, Varadero (Cuba)
Conformational study of DL & LL -diphenylalanine molecule in the gas-phase.
A. Francis Perez Mellor (ISMO)
GDR EMIE, 31 Mai -3 Juin 2015, Biarritz (France)
Influence de la chiralité au sein de poly-phénylalanines
V. Lepère (ISMO)
Atelier Modélisation des Molécules d’Intérêt Biologique de Paris-Saclay, 12 avril 2016, Chatenay-Malabry (France)
Non-adiabatic dynamic of a model peptide.
T. Very (LCPQ – LYDYL/SBM), V. Brenner
Plénière EMIE2016, 25-29 Septembre 2016, Manoir de la Vicomté, Dinard (France)
Mécanismes de relaxation des états excités de peptides modèles
T. Very et V. Brenner (LCPQ - LIDYL/SBM)
GFP2P, 29-30 novembre 2016, Orsay (France)
Infrared spectroscopy of propyne-propyne/water complexes in He-nanodroplet: Tracing weak hydrogen bonding.
E. Mengesha, M. Briant, M.-A. Gaveau, B. Soep, J.-M. Mestdagh, L. Poisson (LIDYL/DyR) Bunsentagung 2017, 2017, Kaiserslautern (Germany)
Gas phase spectroscopy of histidine and asparagine residues in turns of a protein chain: gas phase vs. crystallized proteins.
M. Mons, S. Habka, W.Y. Sohn, V. Vaquero-Vara, M. Géléoc, B. Tardivel, V. Brenner, E. Gloaguen (LIDYL/SBM)
XLIII Congress of Theoretical Chemists of Latin Expression, July 3-7 2017, Paris (France)
Excited states deactivation in model proteins chains: Nonadiabatic dynamics simulations and ab initio methods.
V. Brenner, T. Very, S. Hoyau, N. Ben Amor, E. Gloaguen and M. Mons (LIDYL/SBM-LCPQ)
11th Triennial Congress of the World Association of Theoretical and Computational Chemists, 27 August – 1 September 2017, Munich (Germany)
Excited states deactivation in model proteins chains: Nonadiabatic dynamics simulations and ab initio methods.
V. Brenner, T. Very, S. Hoyau, N. Ben Amor, E. Gloaguen and M. Mons (LIDYL/SBM-LCPQ)
Advanced optical spectroscopies in Paris-Saclay: Probing dynamics and conformation, November 29-30th 2017, Orsay (France)
Nonradiative deactivation in model proteins chains: a synergetic experiment-theory approach
T. Very, S. Hoyau, N. Ben Amor,E. Gloaguen,B. Tardivel, M. Mons and V. Brenner (LIDYL/SBM-LCPQ)
Communication par affiche :
MPM Conference “Modeling Photoactive Molecules”, Avril 21-25 2015, Nantes (France)
Natural photostability of the biomolecules: toward a gas phase modeling approach of the excited states deactivation in model protein chains.
V. Brenner (LIDYL/SBM), Y. Loquais, M-S. Dupuy, E. Gloaguen, B. Tardivel, and M. Mons
GDR EMIE, 31 Mai - 3 Juin 2015, Biarritz (France)
Natural photostability of the biomolecules: toward a gas phase modeling approach of the excited states deactivation in model protein chains.
V. Brenner (LIDYL/SBM), Y. Loquais, M-S. Dupuy, E. Gloaguen, B. Tardivel, and M. Mons
Journée de la Fédération de Chimie Physique de Paris Saclay, 24 Juin 2016, Université Paris Sud, Orsay (France)
Excited state relaxation mechanisms of a model peptide
T. Very and V. Brenner (LCPQ - LIDYL/SBM)
7th International Meeting On Atomic And Molecular Physics And Chemistry (IMAMPC 2016), June 27-30 2016, Le Havre (France)
Bi-Chromophoric chiral peptides studied by conformation-sensitive vibrational spectroscopy
A. F. Perez Mellor (ISMO)
RCTF2016, 27 Juin - 1 Juillet 2016, Campus Rockefeller, Université Lyon 1, Lyon (France)
Etude des états excités de molécules d’intérêt biologique
S. Hoyau, T. Very, N. Ben Amor et V. Brenner (LCPQ - LIDYL/SBM)
Chemistry and Physics at Low Temperature, July 3-8 2016, Biarritz (France)
Bi-Chromophoric chiral peptides studied by conformation-sensitive vibrational spectroscopy
A. F. Perez Mellor (ISMO)
TACC2016, August 28 – September 2 2016, University of Washington Campus, Seattle (USA)
Gas phase modeling approach of excited state deactivation in model proteins chains
T. Very and V. Brenner (LIDYL/SBM-LCPQ)
Plénière GDR Ultrafast Phenomena, September 28-30 2016, Cité Internationale universitaire de Paris, Paris (France)
Gas phase modeling approach of excited state deactivation in model proteins chains
T. Very and V. Brenner (LCPQ-LIDYL/SBM)
64th Pacific Conference on Spectroscopy and Dynamics, January 19-22 2017 Asilomar (USA)
Photostability of cinchona alkaloids: complexation effect on the photo-fragmentation mechanism in the gas phase
A. Zehnacker (ISMO)
2nd European conference on Physical chemistry, October 24-27 2017 Borgo (France)
Chirality effects in the structure of several Diketopiperazine
V. Lepère (ISMO), A. Francis Perez-Mellor, I. Alata, K. Le Barbu-Debus, A. Zehnacker-Rentien.
Gordon Research Conference « Molecular and Ionic Clusters », February 25 – March 2 2018, Barga, (Italia)
Signal drop: why does the R2PI signal of laser-desorbed ion pairs dramatically decrease with the system size?
S. Habka, J. Donon, B. Tardivel, V. Brenner, M. Mons, E. Gloaguen (LIDYL/SBM)
16th International Congress of Quantum Chemistry, June 18-23 2018, Menton (France)
Electronic dynamics of model proteins chains: Toward a modeling of the nonradiative excited states deactivation
T. Very, , S. Hoyau, N. Ben Amor,E. Gloaguen, M. Mons and V. Brenner (LIDYL/SBM-LCPQ)
Congrès de la Société Chimique de France, 1-4 Juillet 2018 Montpellier (France)
Chirality effects in the structure of cyclic dipeptides
A. Francis Perez-Mellor, I. Alata, F. Ben Nasr, V. Lepère, K. Le Barbu-Debus, A. Zehnacker-Rentien (ISMO)
Séminaires :
N. Ben Amor (LCPQ)
Séminaire Ames Laboratory, September 23 2015, Iowa State University, Ames, USA
Excited states in a model peptide
Séminaire LCPQ, 17 décembre 2015, Toulouse (France)
ORMAS and CI methods: Excited states in model peptides
Séminaire LCPQ, 5 Janvier 2016, Toulouse (France)
Restricted active spaces to describe excited states in various peptides
Séminaire LCPQ/GMO, Janvier 2017
Restricted active spaces to describe excited states in various peptides
Journée du LCPQ, Mai 2018, Toulouse (France)
Local orbitals and Selected CI: Excited states in a model peptide
V. Brenner (LYDYL/SBM)
Défi de tous les savoirs, Kick-off «Sciences humaines et sociales, sciences de la vie, chimie», 18 Septembre 2014, Paris (France)
ESBODYR : Excited States of BiO-relevant systems: toward ultrafast DYnamic with conformational Resolution
Point Science LIDYL, 10 Avril 2015, Saclay (France)
Dynamique électronique des biomolécules : vers une modélisation des mécanismes de désactivation des états excités
Journée LIDYL 2015, 3 juillet 2015, Amphi Claude Bloch, Ormes des Merisiers, Saclay (France)
ANR ESBODYR & SOLEMIO
SEMINAIRE MI-PARCOURS AAP 2014 CES06, 12-13 Décembre 2016, Paris (France)
ESBODYR, Etats excités de systèmes d’intérêt biologique : vers une dynamique ultrarapide de conformères sélectionnés
M. Briant (LIDYL/DyR)
Séminaire ISMO, 17 octobre 2017, Orsay (France)
Dynamique du dimère d’acétylène piégé dans un agrégat d’hélium
E.Gloaguen (LIDYL/SBM)
Rencontres LIDYL-industrie, 9 novembre 2015, Saclay (France)
Dynamique de petits peptides à l’état excité
Journée LIDYL 2017, 13 octobre 2017, Saint Lambert des Bois (France)
Structures Biomoléculaires : Bilan et perspectives
M.Mons (LIDYL/SBM)
Colloque de l’Orme, DSM/IRAMIS, 26 mars 2015, Saclay (France)
Quand les lasers s’attaquent …aux molécules biologiques
Kaiserslautern University, June 2016, Kaiserslautern (Allemagne)
Peptides in the gas phase: from structure to electronic dynamics
Journée LIDYL 2016, 9 Septembre 2016, Saclay (France)
Structures Biomolèculaires - Perspectives
A. Zehnacker (ISMO)
Institut de Chimie Physique de l’Académie des Sciences de Varsovie, January 28 2015 Varsovie (Pologne)
Stereochemical effects in spectroscopy and photophysics of quinine derivatives
Department of Chemistry, University of Melbourne, April 25 2016, Melbourne (Australie)
Stereochemical effects in spectroscopy and photophysics of quinine derivatives
Journées du Labex PALM, Université Paris-Sud, 24 Novembre 2016, Orsay (France)
Structural characterization of UV-photoproduced radical cations by IR spectroscopy
Tokyotech, January 18 2018 (Japon)
Chirality effects in the structure of cyclo-dipeptides: from neutral isolated species to solid-state organisation
T. Very (LCPQ-LIDYL/SBM)
SRSMC UMR7565, Université de Lorraine, 20 Septembre 2016, Vandoeuvre les Nancy (France)
Non-adiabatic dynamics of model peptides
Rapport de Stage :
- Marine Lebel (LYDYL/SBM), Stage de M2 Physique pour le Vivant, Université Toulouse III, 15/01 – 26/06 2015.
Relaxation électronique dans les biomolécules en phase gazeuse, une modélisation de la stabilité photochimique des constituants
- A. Anantharajah (LYDYL/Dyr), Stage de M2 Physico-Chimie Moléculaire et Applications, Université Paris-Est Créteil, Orsay (France), 6/04 – 31/07 2017.
Spectroscopie et dynamique de molécules hébergées dans des gouttelettes d’hélium.
- F. Grollau (LYDYL/DyR), Stage de M2 Laser Optique Matière (LOM), Université Paris Saclay, 5/03- 31/07 2018.
Spectroscopie et dynamique du 4-5 méthylimidazole et de ses hydrates hébergés dans des gouttelettes d'hélium. |
