| Model Simulations of the Thermal Dissociation of the TIK(H+)2 Tripeptide: Mechanisms and Kinetic Parameters Z Homayoon, S Pratihar, E Dratz, R Snider, R Spezia, GL Barnes, ... The Journal of Physical Chemistry A 120 (42), 8211-8227, 2016 | 42 | 2016 |
| Role of chemical dynamics simulations in mass spectrometry studies of collision-induced dissociation and collisions of biological ions with organic surfaces A Martin Somer, V Macaluso, GL Barnes, L Yang, S Pratihar, K Song, ... Journal of the American Society for Mass Spectrometry 31 (1), 2-24, 2019 | 38 | 2019 |
| Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales R Spezia, A Martin-Somer, V Macaluso, Z Homayoon, S Pratihar, ... Faraday Discussions 195, 599-618, 2016 | 33 | 2016 |
| Chemical dynamics simulations of CID of peptide ions: comparisons between TIK (H+) 2 and TLK (H+) 2 fragmentation dynamics, and with thermal simulations Z Homayoon, V Macaluso, A Martin-Somer, MCNB Muniz, I Borges, ... Physical Chemistry Chemical Physics 20 (5), 3614-3629, 2018 | 23 | 2018 |
| l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations V Macaluso, D Scuderi, ME Crestoni, S Fornarini, D Corinti, E Dalloz, ... The Journal of Physical Chemistry A 123 (17), 3685-3696, 2019 | 21 | 2019 |
| Protein control of photochemistry and transient intermediates in phytochromes G Salvadori, V Macaluso, G Pellicci, L Cupellini, G Granucci, B Mennucci Nature Communications 13 (1), 6838, 2022 | 17 | 2022 |
| Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome V Macaluso, L Cupellini, G Salvadori, F Lipparini, B Mennucci Physical Chemistry Chemical Physics 22 (16), 8585-8594, 2020 | 17 | 2020 |
| Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK (H+) 2 V Macaluso, Z Homayoon, R Spezia, WL Hase Physical Chemistry Chemical Physics 20 (30), 19744-19749, 2018 | 16 | 2018 |
| Fragmentation spectra prediction and DNA adducts structural determination A Carrà, V Macaluso, PW Villalta, R Spezia, S Balbo Journal of The American Society for Mass Spectrometry 30 (12), 2771-2784, 2019 | 15 | 2019 |
| The structural changes in the signaling mechanism of bacteriophytochromes in solution revealed by a multiscale computational investigation V Macaluso, G Salvadori, L Cupellini, B Mennucci Chemical Science 12 (15), 5555-5565, 2021 | 12 | 2021 |
| From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain S Hashem, V Macaluso, M Nottoli, F Lipparini, L Cupellini, B Mennucci Chemical Science 12 (40), 13331-13342, 2021 | 11 | 2021 |
| Ultrafast transient infrared spectroscopy of photoreceptors with polarizable QM/MM dynamics V Macaluso, S Hashem, M Nottoli, F Lipparini, L Cupellini, B Mennucci The Journal of Physical Chemistry B 125 (36), 10282-10292, 2021 | 10 | 2021 |
| Solvent structure around Lanthanoid (III) ions in liquid DMSO As revealed by polarizable molecular dynamics simulations E Bodo, V Macaluso, R Spezia The Journal of Physical Chemistry B 119 (42), 13347-13357, 2015 | 7 | 2015 |
| i-Motif folding intermediates with zero-nucleotide loops are trapped by 2′-fluoroarabinocytidine via F··· H and O··· H hydrogen bonds R El-Khoury, V Macaluso, C Hennecker, AK Mittermaier, M Orozco, ... Communications chemistry 6 (1), 31, 2023 | 5 | 2023 |
| NB; Borges, I.; Hase, WL; Spezia, R. Chemical dynamics simulations of CID of peptide ions: comparisons between TIK (H+) 2 and TLK (H+) 2 fragmentation dynamics, and with … Z Homayoon, V Macaluso, A Martin-Somer, MC Muniz Phys. Chem. Chem. Phys 20, 3614-3629, 2018 | 5 | 2018 |
| Photochemistry and transient intermediates in a bacteriophytochrome photocycle revealed by multiscale simulations G Salvadori, V Macaluso, G Pellicci, L Cupellini, G Granucci, B Mennucci https://doi.org/10.26434/chemrxiv-2022-gp9dm, 2022 | 1 | 2022 |
| Site-specific incorporation of a fluorescent nucleobase analog enhances i-motif stability and allows monitoring of i-motif folding inside cells B Mir, I Serrano-Chacón, P Medina, V Macaluso, M Terrazas, A Gandioso, ... Nucleic Acids Research, gkae106, 2024 | | 2024 |
| i-Motif folding intermediates with zero-nucleotide loops are trapped by 2'-fluoroarabinocytidine via F center dot center dot center dot H and O center dot center dot center dot … R El-Khoury, V Macaluso, C Hennecker, AK Mittermaier, M Orozco, ... COMMUNICATIONS CHEMISTRY 6 (1), 2023 | | 2023 |
| Theoretical modelling of gas phase collision induced dissociation of biomolecules V Macaluso Université Paris, 2018 | | 2018 |
| Modélisation théorique de la dissociation induite par collision en phase gazeuse de biomolécules V Macaluso Université Paris-Saclay (ComUE), 2018 | | 2018 |
Riccardo SpeziaCNRS Research Director, Laboratoire de Chimie Théorique, Sorbonne Universités, ParisVerified email at upmc.fr
