Year |
Citation |
Score |
2022 |
Salvadori G, Macaluso V, Pellicci G, Cupellini L, Granucci G, Mennucci B. Protein control of photochemistry and transient intermediates in phytochromes. Nature Communications. 13: 6838. PMID 36369284 DOI: 10.1038/s41467-022-34640-8 |
0.726 |
|
2021 |
Hashem S, Macaluso V, Nottoli M, Lipparini F, Cupellini L, Mennucci B. From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain. Chemical Science. 12: 13331-13342. PMID 34777752 DOI: 10.1039/d1sc03000k |
0.674 |
|
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 |
0.666 |
|
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 |
0.724 |
|
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. DOI: 10.1039/D1SC00186H |
0.642 |
|
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 |
0.62 |
|
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 |
0.74 |
|
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 |
0.639 |
|
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 |
0.628 |
|
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 |
0.615 |
|
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 |
0.638 |
|
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 |
0.619 |
|
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 |
0.652 |
|
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 |
0.593 |
|
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