Veronica Macaluso, Ph.D. - Publications

2015-2018 Université Paris-Saclay, Gif-sur-Yvette, Île-de-France, France 

11 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Macaluso V, Hashem S, Nottoli M, Lipparini F, Cupellini L, Mennucci B. Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics. The Journal of Physical Chemistry. B. PMID 34476939 DOI: 10.1021/acs.jpcb.1c05753  1
2021 Macaluso V, Salvadori G, Cupellini L, Mennucci B. The structural changes in the signaling mechanism of bacteriophytochromes in solution revealed by a multiscale computational investigation. Chemical Science. 12: 5555-5565. PMID 34168792 DOI: 10.1039/d1sc00186h  1
2020 Martin Somer A, Macaluso V, Barnes GL, Yang L, Pratihar S, Song K, Hase WL, Spezia R. Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces. Journal of the American Society For Mass Spectrometry. 31: 2-24. PMID 32881516 DOI: 10.1021/Jasms.9B00062  1
2020 Macaluso V, Cupellini L, Salvadori G, Lipparini F, Mennucci B. Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome. Physical Chemistry Chemical Physics : Pccp. PMID 32255458 DOI: 10.1039/D0Cp00372G  1
2019 Carrà A, Macaluso V, Villalta PW, Spezia R, Balbo S. Fragmentation Spectra Prediction and DNA Adducts Structural Determination. Journal of the American Society For Mass Spectrometry. PMID 31696434 DOI: 10.1007/S13361-019-02348-7  1
2019 Macaluso V, Scuderi D, Crestoni ME, Fornarini S, Corinti D, Dalloz E, Martínez-Núñez E, Hase WL, Spezia R. L-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 30945861 DOI: 10.1021/Acs.Jpca.9B01779  1
2018 Macaluso V, Homayoon Z, Spezia R, Hase WL. Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H). Physical Chemistry Chemical Physics : Pccp. 20: 19744-19749. PMID 30039132 DOI: 10.1039/C8Cp02577K  1
2018 Homayoon Z, Macaluso V, Martin-Somer A, Muniz MCNB, 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 thermal simulations. Physical Chemistry Chemical Physics : Pccp. PMID 29340378 DOI: 10.1039/C7Cp06818B  1
2016 Spezia R, Martin-Somer A, Macaluso V, Homayoon Z, Pratihar S, Hase WL. Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales. Faraday Discussions. PMID 27711796 DOI: 10.1039/C6Fd00126B  1
2016 Homayoon Z, Pratihar S, Dratz EA, Snider R, Spezia R, Barnes GL, Macaluso V, Martin Somer A, Hase WL. Model Simulations of the Thermal Dissociation of the TIK(H(+))2 Tripeptide. Mechanisms and Kinetic Parameters. The Journal of Physical Chemistry. A. PMID 27673376 DOI: 10.1021/Acs.Jpca.6B05884  1
2015 Bodo E, Macaluso V, Spezia R. Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. 119: 13347-57. PMID 26430960 DOI: 10.1021/Acs.Jpcb.5B06317  1
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