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Non-covalent interactions reveal the protein chain δ conformation in a flexible single-residue model

Zeynab Imani , V. Rao Mundlapati , Valérie Brenner , Eric Gloaguen , Katia Le Barbu-Debus , et al.
Chemical Communications, 2023, ⟨10.1039/D2CC06658K⟩
Journal articles hal-03923111v1
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Characterization of Asx turn types and their connate relationship with β‐turns

Viola d'Mello , Gildas Goldsztejn , Venkateswara Rao Mundlapati , Valérie Brenner , Eric Gloaguen , et al.
Chemistry - A European Journal, 2022, 28, pp.e202104328. ⟨10.1002/chem.202104328⟩
Journal articles hal-03856959v1
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Selenium in Proteins: Conformational Changes Induced by Se Substitution on Methionine, as Studied in Isolated Model Peptides by Optical Spectroscopy and Quantum Chemistry

Gildas Goldsztejn , Venkateswara Rao Mundlapati , Valérie Brenner , Eric Gloaguen , Michel Mons
Molecules, 2022, 27 (10), pp.3163. ⟨10.3390/molecules27103163⟩
Journal articles hal-03808280v1
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Excited states computation of models of phenylalanine protein chains: TD-DFT and composite CC2/TD-DFT protocols

Marine Lebel , Thibaut Very , Eric Gloaguen , Benjamin Tardivel , Michel Mons , et al.
International Journal of Molecular Sciences, 2022, 23 (2), pp.621. ⟨10.3390/ijms23020621⟩
Journal articles cea-03524523v1
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Selenium in Proteins: Conformational Changes Induced by Se Substitution on Methionine, as Studied in Isolated Model Peptides by Optical Spectroscopy and Quantum Chemistry

Gildas Goldsztejn , Venkateswara Rao Mundlapati , Valérie Brenner , Eric Gloaguen , Michel Mons
Molecules, 2022, 27 (10), pp.3163. ⟨10.3390/molecules27103163⟩
Journal articles hal-03856955v1
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Stepwise dissociation of ion pairs by water molecules: cationdependent separation mechanisms between carboxylate and alkali-earth metal ions †

Jeremy Donon , Jean-Xavier Bardaud , Valérie Brenner , Shun-Ichi Ishiuchi , Masaaki Fujii , et al.
Physical Chemistry Chemical Physics, 2022, 24 (20), pp.12121-12125. ⟨10.1039/d2cp01158a⟩
Journal articles hal-03699870v1

Observation of Rabi dynamics with a short-wavelength free-electron laser

Saikat Nandi , Edvin Olofsson , Mattias Bertolino , Stefanos Carlström , Felipe Zapata , et al.
Nature, 2022, 608 (7923), pp.488-493. ⟨10.1038/s41586-022-04948-y⟩
Journal articles hal-03566482v1
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N–H⋯X interactions stabilize intra-residue C5 hydrogen bonded conformations in heterocyclic $\alpha$-amino acid derivatives

Venkateswara Rao Mundlapati , Zeynab Imani , Viola d'Mello , Valérie Brenner , Eric Gloaguen , et al.
Chemical Science, 2021, 12 (44), pp.14826-14832. ⟨10.1039/D1SC05014A⟩
Journal articles cea-03543435v1
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Model protein excited states

Valérie Brenner , Thibaut Véry , Michael Schmidt , Mark Gordon , Sophie Hoyau , et al.
Journal of Chemical Physics, 2021, 154 (21), pp.214105. ⟨10.1063/5.0048146⟩
Journal articles hal-03307376v1
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A theoretical and experimental case study of the hydrogen bonding predilection of S-methylcysteine

Venkateswara Rao Mundlapati , Zeynab Imani , Gildas Goldsztejn , Eric Gloaguen , Valérie Brenner , et al.
Amino Acids, 2021, 53 (4), pp.621-633. ⟨10.1007/s00726-021-02967-z⟩
Journal articles hal-03186714v1
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Characterisation and modeling of a pulsed molecular beam

A. Lietard , G. Gallician , J. Tan , M.-A. Gaveau , M. Briant , et al.
Molecular Physics, 2021, 119, pp.e1737743. ⟨10.1080/00268976.2020.1737743⟩
Journal articles cea-03053669v1
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Conformational analysis by UV spectroscopy: the decisive contribution of environment-induced electronic Stark effects

Jeremy Donon , Sana Habka , Michel Mons , Valérie Brenner , Eric Gloaguen
Chemical Science, 2021, 12, pp.2803 - 2815. ⟨10.1039/d0sc06074g⟩
Journal articles hal-03293478v1
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Excited State Dynamics of Isolated 6‐ and 8‐Hydroxyquinoline Molecules

Jean‐michel Mestdagh , Lionel Poisson
ChemPhysChem, 2020, 21 (22), pp.2605-2613. ⟨10.1002/cphc.202000626⟩
Journal articles hal-03012500v1

High-resolution vacuum ultraviolet absorption spectra of 2,3- and 2,5-dihydrofuran

Anja Röder , Nelson de Oliveira , Floriane Grollau , Jean-Michel Mestdagh , Guillaume Gallician , et al.
Journal of Chemical Physics, 2020, 153 (13), pp.134303. ⟨10.1063/5.0015835⟩
Journal articles cea-02962478v1

Intrinsic folding of the cysteine residue: competition between folded and extended forms mediated by the –SH group

Gildas Goldsztejn , Venkateswara Rao Mundlapati , Valérie Brenner , Eric Gloaguen , Michel Mons , et al.
Physical Chemistry Chemical Physics, 2020, 22 (36), pp.20284-20294. ⟨10.1039/D0CP03136D⟩
Journal articles hal-03012453v1
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Time-resolved cathodoluminescence of DNA triggered by picosecond electron bunches

Jean Philippe Renault , Bruno Lucas , Thomas Gustavsson , Alain Huetz , Thomas Oksenhendler , et al.
Scientific Reports, 2020, 10 (1), pp.5071. ⟨10.1038/s41598-020-61711-x⟩
Journal articles cea-02512923v1
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Neutral Peptides in the Gas Phase: Conformation and Aggregation Issues

Eric Gloaguen , Michel Mons , Kirsten Schwing , Markus Gerhards
Chemical Reviews, 2020, 120 (22), pp.12490-12562. ⟨10.1021/acs.chemrev.0c00168⟩
Journal articles hal-03293514v1
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Unimolecular decomposition of methyl ketene and its dimer in the gas phase: theory and experiment

Imene Derbali , Helgi Rafn Hrodmarsson , Martin Schwell , Y Benilan , Lionel Poisson , et al.
Physical Chemistry Chemical Physics, 2020, 22 (36), pp.20394-20408. ⟨10.1039/d0cp03921g⟩
Journal articles hal-02959792v1
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Conformation control through concurrent N–H⋯S and N–H⋯O=C hydrogen bonding and hyperconjugation effects

Zeynab Imani , Venkateswara Rao Mundlapati , Gildas Goldsztejn , Valerie Brenner , Eric Gloaguen , et al.
Chemical Science, 2020, 11, pp.9191-9197. ⟨10.1039/D0SC03339A⟩
Journal articles hal-02917912v1
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CC2 Benchmark for Models of Phenylalanine Protein Chains: 0–0 Transition Energies and IR Signatures of the ππ* Excited State

Mi-Song Dupuy , Eric Gloaguen , Benjamin Tardivel , Michel Mons , Valérie Brenner
Journal of Chemical Theory and Computation, 2020, 16 (1), pp.601-611. ⟨10.1021/acs.jctc.9b00923⟩
Journal articles hal-02451039v1