Protein control of photochemistry and transient intermediates in phytochromes

Autor: Giacomo Salvadori, Veronica Macaluso, Giulia Pellicci, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci

Publikováno v: Nature Communications, Vol 13, Iss 1, Pp 1-10 (2022)

Phytochromes are photoreceptors responsible for sensing light in plants, fungi and bacteria. Here the authors use computational simulations to reveal the molecular mechanism of photoactivation and characterize the involved reaction intermediates.

Externí odkaz: https://doaj.org/article/3e08e0bbeb494af29bd9d7bb547d7f19

Photochemistry and transient intermediates in a bacteriophytochrome photocycle revealed by multiscale simulations

Autor: Giacomo Salvadori, Veronica Macaluso, Giulia Pellicci, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci

Phytochromes are photoreceptors responsible for sensing light in plants, fungi and bacteria. Their photoactivation is initiated by the photoisomerization of an embedded chromophore, which triggers a large conformational change in the structure of the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::18880659e73a7ad84598369845ba4bed
https://doi.org/10.26434/chemrxiv-2022-gp9dm

From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain

Autor: Shaima Hashem, Benedetta Mennucci, Filippo Lipparini, Lorenzo Cupellini, Michele Nottoli, Veronica Macaluso

Publikováno v: Chemical Science

Photoreceptor proteins bind a chromophore, which, upon light absorption, modifies its geometry or its interactions with the protein, finally inducing the structural change needed to switch the protein from an inactive to an active or signaling state.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e34af4f46024b6a67032f1c41674a69
https://pubmed.ncbi.nlm.nih.gov/34777752

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

Autor: William L. Hase, Riccardo Spezia, Kihyung Song, Subha Pratihar, George L. Barnes, Li Yang, Veronica Macaluso, Ana Martin Somer

Publikováno v: Journal of The American Society for Mass Spectrometry
Journal of The American Society for Mass Spectrometry, 2019, 31 (1), pp.2-24. ⟨10.1021/jasms.9b00062⟩
Journal of The American Society for Mass Spectrometry, Springer Verlag (Germany), 2019, 31 (1), pp.2-24. ⟨10.1021/jasms.9b00062⟩

International audience; In this article, a perspective is given of chemical dynamics simulations of collisions of biological ions with surfaces and of collision-induced dissociation (CID) of ions. The simulations provide an atomic-level understanding

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e96479324ad2fb1c4a63bb34c3413c6e
https://hal.science/hal-02565786

Fragmentation Spectra Prediction and DNA Adducts Structural Determination

Autor: Peter W. Villalta, Silvia Balbo, Riccardo Spezia, Andrea Carrà, Veronica Macaluso

Publikováno v: Journal of The American Society for Mass Spectrometry
Journal of The American Society for Mass Spectrometry, Springer Verlag (Germany), 2019, 30 (12), pp.2771-2784. ⟨10.1007/s13361-019-02348-7⟩
Journal of The American Society for Mass Spectrometry, 2019, 30 (12), pp.2771-2784. ⟨10.1007/s13361-019-02348-7⟩
Journal of The American Society for Mass Spectrometry, Springer Verlag (Germany), 2019, 30, pp.2771-2784. ⟨10.1007/s13361-019-02348-7⟩

International audience; In this work, chemical dynamics simulations were optimized and used to predict fragmentation mass spectra for DNA adduct structural determination. O6-methylguanine (O6-Me-G) was used as a simple model adduct to calculate theor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bdecb493b8f2e6fab4373a810ae42073
https://hal.sorbonne-universite.fr/hal-02385066/file/Paper-R1-PV-Final.pdf