Veronica Macaluso

Postdoc in Computational Chemistry | @orozco_lab

[Veronica Macaluso @VerMacaluso]

@ShabanaKhan01 K5t

[Molecolab Pisa @MolecolabPisa]

Congratulations to Giacomo @GSalvadori7 for winning the best contributed talk prize at #CT4OPTO !

[Veronica Macaluso @VerMacaluso]

@MolecolabPisa @GSalvadori7 Congratulations 🥳🥳🥳🥳

[Veronica Macaluso @VerMacaluso]

@MolecolabPisa @NatureComms @GSalvadori7 @LCupellini Last piece of the puzzle about a #phytochrome photo-activation, my last work with @MolecolabPisa. It has been great to work in this amazing lab. Big congrats to @GSalvadori7 for his first author paper :) and on @NatureComms! #compchem #moleculardynamics
https://t.co/maj6nFL4Fl

[Veronica Macaluso @VerMacaluso]

@MolecolabPisa @NatureComms @GSalvadori7 @LCupellini Last piece of the puzzle about a #phytochrome photo-activation, my last work with @MolecolabPisa. It has been great to work in this amazing lab. Big congrats to @GSalvadori7 for his first author paper :) and on @NatureComms! #compchem #moleculardynamics
https://t.co/maj6nFL4Fl

[Molecolab Pisa @MolecolabPisa]

How does the protein environment drive the photoactivation of #phytochromes? We can find out with #compchem #photochemistry simulations and #moleculardynamics !

Check out our paper published #openaccess in @NatureComms! @GSalvadori7 @LCupellini

https://t.co/eEDFrjKwMe

[Stoyan Stoychev @StoyanStoychev1]

What can one expect from the Ubuntu Proteomics summer school (https://t.co/6kDoGf5mOj). Besides the great location, weather and fun activities... more on those topics to come soon 😊 But first some details on learning bit…

[Veronica Macaluso @VerMacaluso]

🤩

[BioExcel CoE @BioExcelCoE]

What's new in #GROMACS 2022?

Join our webinar on 8 March on the newly implemented QM/MM interface to CP2K, abilities to perform pulling simulations, as well as several performance improvements and new hardware support. @GMX_TWEET @MnpvAc

https://t.co/WOKxMKy7iV

[Veronica Macaluso @VerMacaluso]

Our saga on the #DeinococcusRadiodurans #Phytochrome is still ongoing! Check out this 2-years long computational study on the photo-induced isomerization of the embedded chromophore! #Phytochrome #biliverdin #SurfaceHopping #Photoreceptors @MolecolabPisa https://t.co/Irt3skE52Z

[Giacomo Salvadori @GSalvadori7]

Clockwise, or counterclockwise? Check out how the Hula-Twist motion dictates the biliverdin photo-induced isomerization in a phytochrome | ChemRxiv https://t.co/aK28XtDKTS #SurfaceHopping #phytochromes

[Armand Domalewski @ArmandDoma]

The “Acceptable To Italians Index” is my new favorite set of metrics

[Molecolab Pisa @MolecolabPisa]

How can the dynamics of a light-harvesting protein control the switch between an active and a quenched regime? We seek to answer this question w/ enhanced sampling and quantum chemistry in light-harvesting protein CP29. #compchem @NatureComms https://t.co/jUje1cXhX5 @ECignoni

[Veronica Macaluso @VerMacaluso]

@Fil_Lipparini Congratulazioni Filippo 😊🥳🥳🥳

[Filippo Lipparini @Fil_Lipparini]

What is the structure of the dark state of the AppA BLUF domain in solution? Check out our last paper! @BMennucci @shm_hashem @LCupellini @MicheleNottoli1 @VerMacaluso @MolecolabPisa #compchem
https://t.co/uzF1kl3rXy

[Veronica Macaluso @VerMacaluso]

How to Assign Transient IR spectra of photoreceptors?
Here we do it for AppA using QM/MM Molecular Dynamics and a SOBI transformation analysis.
https://t.co/023LCDUcBM

[Molecolab Pisa @MolecolabPisa]

Do you want to know more on the challenges for #compchem in describing biological function?
Check out @BMennucci's lecture for the "Cesare Pisani" gold medal award! https://t.co/oSuHHvPUkq
(Lecture is in Italian)

[Molecolab Pisa @MolecolabPisa]

What is the structure of #phytochromes in solution? Our last #compchem work in @ChemSci investigates the structure of an activated form of phytochrome with #MolecularDynamics, taking the first step towards an atomistic description of the photo-activation. https://t.co/ESBgep5QNH