@PROMOCSlab
 UNICAL - Rende (CS) Italy
promocs.wixsite.com/promocs
Joined June 2021
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  • Following98
  • Followers114
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Have a look at our latest publication in Inorganica Chimica Acta! "Computational mechanistic elucidation of NIR-triggered acetonitrile photorelease in a ruthenium photocage." link: doi.org/10.1016/j.ica.2026.1… @gloria_aml @PROMOCSlab
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Our latest paper on the photodissociation mechanism of acetonitrile in Ru-terpyridine PACT complexes is finally online in Inorganic Chemistry! Have a look: doi.org/10.1021/acs.inorgche… @gloria_aml @PROMOCSlab @DIPCehu

DFT Insights on Ligand Photodissociation Pathways in Ruthenium–Terpyridine Complexes: 3MLCT- or...

Abstract. We computationally elucidated the mechanism of acetonitrile (ACN) photodissociation in Ru-terpyridine PACT complexes from Turro’s series, [Ru(tpy

pubs.acs.org
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Have a look at our latest study, where we used MD simulations to investigate the membrane permeation of Pt-based anticancer complexes. Here is the link: doi.org/10.1021/acs.jcim.5c0… @DanieleBelletto @ScodittiStefano @JCIM_JCTC

Molecular Dynamics Simulation of Passive Diffusion across a Human Breast Cancer Cell Membrane...

Abstract. The efficacy of platinum­(II) drugs, despite their wide use in clinical practice, is seriously limited by their well-known drawbacks. Octahedral

pubs.acs.org
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🎉 Yesterday was a great day for our lab! Huge congratulations to @ScodittiStefano for winning the Premio Bucci for the best PhD thesis and to @Fortuna_Ponte for receiving the Premio Telesio for the best young researcher! 🏆
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Check out our latest work on the Mechanism of Action of Ru(II) Polypyridyl Complexes as Photoactivated Chemotherapy Agents, published in @InorgChem! doi.org/10.1021/acs.inorgche… @Fortuna_Ponte @ScodittiStefano @gloria_aml

DFT Computational Analysis of the Mechanism of Action of Ru(II) Polypyridyl Complexes as Photoact...

Abstract. Photoactivated chemotherapy (PACT) is a form of target-oriented cancer therapy that exploits light of the proper wavelength to selectively activa

pubs.acs.org
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Last week, at the #SCI2024 national congress, I was awarded the Giuseppe Del Re Award for the best PhD thesis with a computational-theoretical focus. I would like to thank everyone who supported me throughout my PhD journey, especially my supervisor. @PROMOCSlab @UniCalPortale
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Our latest article, 'Computational Assessment of Novel Ruthenium Phenoxazine-Based Complexes as Photosensitizers in Photodynamic Therapy' is now online in @EurJIC . Check it out! doi.org/10.1002/ejic.2024003… @Fortuna_Ponte @gloria_aml @PROMOCSlab
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Our new article is online in JCC! In this work we studied the adsorption behavior of FDA approved Pt(II) drugs on surface models of pristine, holey, and nitrogen-doped holey graphene Link: doi.org/10.1002/jcc.27394 @vorsamaqoy @Fortuna_Ponte @gloria_aml @ScodittiStefano
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Our latest article "Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT-related properties" is online in Journal of Computational Chemistry! doi.org/10.1002/jcc.27392 @ScodittiStefano @Fortuna_Ponte @vorsamaqoy @gloria_aml
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Check out our new paper "Machine Learning-Based Prediction of Reduction Potentials for PtIV Complexes" doi.org/10.1021/acs.jcim.4c0… @vorsamaqoy @JCIM_JCTC

Machine Learning-Based Prediction of Reduction Potentials for PtIV Complexes

Abstract. Some of the well-known drawbacks of clinically approved PtII complexes can be overcome using six-coordinate PtIV complexes as inert prodrugs, whi

pubs.acs.org
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Check out our new paper on the hydrogenation of carbamates and urea derivatives using a Manganese PNN pincer complex! Online on @MolCatal @ScodittiStefano @Rotundo_A_M @gloria_aml sciencedirect.com/science/ar…
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We warmly welcome Isabella MITTIGA, #Erasmus student in exchange from @PROMOCSlab Universita di la Calabria and @ITODYS_lab @univ_paris_cite. She will work under the supervision of @AntonioMonari on G4 quadruplex.
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Check out our latest article on Cyclophosphamide metabolism and anticancer mechanism of action! onlinelibrary.wiley.com/doi/… @PROMOCSlab

Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study

The outcomes of a density functional theory (DFT) computational mechanistic study of the main cyclophosphamide (CP) activation steps leading to the formation of the active phosphoramide mustard form...

onlinelibrary.wiley.com
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It's Christmas Time!🎄 #PROMOCS #Chimica #Unical @giada_ciardullo @vorsamaqoy @ScodittiStefano
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Thrilled to have presented our work on the reduction mechanism and G-Quadruplex binding of a redox-activated Pt(IV)-salphen in collaboration with @ang_spinello at the @inorg2023. @PROMOCSlab @vorsamaqoy @gloria_aml
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Happy to share our new article out in @DaltonTrans ! "G-quadruplex DNA selective targeting for anticancer therapy. A computational study of a novel PtII monofunctional complex activated by adaptive binding" pubs.rsc.org/en/content/arti… @Fortuna_Ponte @PROMOCSlab
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Read my latest @PCCP HOT article, FREE to access now! Find it here: xlink.rsc.org/?doi=10.1039/D…

The current status in computational exploration of Pt(iv) prodrug activation by reduction

Octahedral PtIV complexes are considered highly promising candidates for overcoming some shortcomings of clinically approved PtII drugs. PtIV compounds, ow

pubs.rsc.org
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Very interesting seminars given by Dennis R. Salahub Visiting Professor at the PROMOCS with the following titles "QM/MM-MD free energies for enzimatic catalysis - what is the state of art?" & "Enhanced sampling and machine learning for allosteric reactions - a literature review
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I am thrilled to announce that I have successfully defended my PhD!🎓Once again, I want to express my deep gratitude to all the people who have played a crucial role in supporting me throughout this incredible journey.
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Our latest article "Computational Assessment of a Dual-Action Ru(II)-Based Complex: Photosensitizer in Photodynamic Therapy and Intercalating Agent for Inducing DNA Damage" is online in @InorgChem! pubs.acs.org/doi/10.1021/acs… @Fortuna_Ponte @ScodittiStefano @gloria_aml

Computational Assessment of a Dual-Action Ru(II)-Based Complex: Photosensitizer in Photodynamic...

Abstract. A combined quantum-mechanical and classical molecular dynamics study of a recent Ru­(II) complex with potential dual anticancer action is reporte

pubs.acs.org
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