Macaluso V - Search Results

1

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces.

Martin Somer A, Macaluso V, Barnes GL, Yang L, Pratihar S, Song K, Hase WL, Spezia R. Martin Somer A, et al. Among authors: macaluso v. J Am Soc Mass Spectrom. 2020 Jan 2;31(1):2-24. doi: 10.1021/jasms.9b00062. Epub 2019 Dec 10. J Am Soc Mass Spectrom. 2020. PMID: 32881516

2

Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H⁺)₂ and TLK(H⁺)₂ fragmentation dynamics, and with thermal simulations.

Homayoon Z , Macaluso V , Martin-Somer A , Muniz MCNB , Borges I , Hase WL , Spezia R . Homayoon Z , et al. Among authors: macaluso v. Phys Chem Chem Phys. 2018 Jan 31;20(5):3614-3629. doi: 10.1039/c7cp06818b. Phys Chem Chem Phys. 2018. PMID: 29340378

Dratz, R. Snider, R. Spezia, G. L. Barnes, V. Macaluso, A. Martin-Somer and W. L. Hase, J. Phys. Chem. A, 2016, 120, 8211-8227. ...

Dratz, R. Snider, R. Spezia, G. L. Barnes, V. Macaluso, A. Martin-Somer and W. L. Hase, J. Phys. Chem. A, 2016, 120, 8211-8227 …

3

Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H⁺)₂.

Macaluso V , Homayoon Z , Spezia R , Hase WL . Macaluso V , et al. Phys Chem Chem Phys. 2018 Aug 1;20(30):19744-19749. doi: 10.1039/c8cp02577k. Phys Chem Chem Phys. 2018. PMID: 30039132

4

Fragmentation Spectra Prediction and DNA Adducts Structural Determination.

Carrà A, Macaluso V, Villalta PW, Spezia R, Balbo S. Carrà A, et al. Among authors: macaluso v. J Am Soc Mass Spectrom. 2019 Dec;30(12):2771-2784. doi: 10.1007/s13361-019-02348-7. Epub 2019 Nov 6. J Am Soc Mass Spectrom. 2019. PMID: 31696434 Free article.

5

Model Simulations of the Thermal Dissociation of the TIK(H⁺)₂ Tripeptide: Mechanisms and Kinetic Parameters.

Homayoon Z, Pratihar S, Dratz E, Snider R, Spezia R, Barnes GL, Macaluso V, Martin Somer A, Hase WL. Homayoon Z, et al. Among authors: macaluso v. J Phys Chem A. 2016 Oct 27;120(42):8211-8227. doi: 10.1021/acs.jpca.6b05884. Epub 2016 Oct 13. J Phys Chem A. 2016. PMID: 27673376

6

Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales.

Spezia R, Martin-Somer A, Macaluso V, Homayoon Z, Pratihar S, Hase WL. Spezia R, et al. Among authors: macaluso v. Faraday Discuss. 2016 Dec 22;195:599-618. doi: 10.1039/c6fd00126b. Faraday Discuss. 2016. PMID: 27711796

7

l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations.

Macaluso V, Scuderi D, Crestoni ME, Fornarini S, Corinti D, Dalloz E, Martinez-Nunez E, Hase WL, Spezia R. Macaluso V, et al. J Phys Chem A. 2019 May 2;123(17):3685-3696. doi: 10.1021/acs.jpca.9b01779. Epub 2019 Apr 18. J Phys Chem A. 2019. PMID: 30945861

8

Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations.

Bodo E, Macaluso V, Spezia R. Bodo E, et al. Among authors: macaluso v. J Phys Chem B. 2015 Oct 22;119(42):13347-57. doi: 10.1021/acs.jpcb.5b06317. Epub 2015 Oct 12. J Phys Chem B. 2015. PMID: 26430960

9

Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome.

Macaluso V, Cupellini L, Salvadori G, Lipparini F, Mennucci B. Macaluso V, et al. Phys Chem Chem Phys. 2020 Apr 29;22(16):8585-8594. doi: 10.1039/d0cp00372g. Phys Chem Chem Phys. 2020. PMID: 32255458

10

Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics.

Macaluso V, Hashem S, Nottoli M, Lipparini F, Cupellini L, Mennucci B. Macaluso V, et al. J Phys Chem B. 2021 Sep 16;125(36):10282-10292. doi: 10.1021/acs.jpcb.1c05753. Epub 2021 Sep 3. J Phys Chem B. 2021. PMID: 34476939 Free PMC article.

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