Marco Pagliai

[Marco Pagliai @MarcoPagliai]

@group_ctm Brava Marta

[Marco Pagliai @MarcoPagliai]

@group_ctm Bravo Nicco 👏

[ChemEurJ: Chemistry - A European Journal @ChemEurJ]

The Role of Lysozyme in the Formation of Bioinspired Silicon Dioxide (Enrico Ravera and co-workers @MarcoPagliai @AngeloGallo83 at @UNI_FIRENZE @CERM_CIRMMP) https://t.co/5qvEFJRGMM

[Piero Procacci @procacci61]

Our paper on relative dissociation free energies with #GROMACS between dissimilar molecules tested on #SAMPL9 is finally out https://t.co/pZq3cJ4xng. Check out the tutorial https://t.co/yavQFldzJB and toolkit and data at https://t.co/h5A5Lnk7GQ

#compchem @Cineca1969

[The Journal of Physical Chemistry @JPhysChem]

U Firenze & Chimie ParisTech-PSL join forces in modeling excited states! @group_ctm @MarcoPagliai
https://t.co/bm5ywhY9c4

[CTM Group @group_ctm]

We have a new guy with us! Cristina, she will spend her sabbatic period in our lab! Let's welcome.👏

[CTM Group @group_ctm]

Feven and Hanwei's poster presentation #DFT2022BXL in Bruxelles for their former work. 😀😀
@ChimieParisTech
@psl_univ

[Piero Procacci @procacci61]

RBFE with #GROMACS between dissimilar molecules using bidirectional #nonequilibrium dual topology schemes. Zenodo link https://t.co/CLWENqhltM with all you need (except maybe the HPC) to test the method on the WP6 guests of the #SAMPL 9 challenge.
#compchem @PRACE_RI @Cineca1969

[Piero Procacci @procacci61]

Nonequilibrium RBFE between chemically distant compounds (different volume, small Tanimoto, different net charge) published on the JCTC https://t.co/8JuFvTSGl8. Testbed on SAMPL9 #compchem @samplchallenges @ENEAOfficial

[Marco Pagliai @MarcoPagliai]

@UNI_FIRENZE @_alexpetrucci @FondazioneCRF Bravissimi!

[Università di Firenze @UNI_FIRENZE]

Un progetto per la diagnostica medica si aggiudica la competizione di idee di #Unifi tra giovani dell'Ateneo che hanno seguito il percorso di formazione Impresa Campus 2021. Il team Vigi Med è composto da tre laureati in chimica e un ingegnere meccanico https://t.co/uvx9KbfHaJ

[Piero Procacci @procacci61]

Our paper on SAMPL9 is on ArXiv https://t.co/59usveNaut. @samplchallenges #SAMPL9 #compchem

[JCIM & JCTC Journals @JCIM_JCTC]

Virtual Double-System Single-Box for Absolute Dissociation #FreeEnergy Calculations in #GROMACS #compchem
https://t.co/1i8gmnbHr2
@marinamacchiag1 @M_Karrenbrock @MarcoPagliai @procacci61
#current_issue #Application_Notes

[Piero Procacci @procacci61]

Congrats to William L. Jorgensen, Clarivate Citation Laureate 2021 "For methods and studies in the computational chemistry of organic and biomolecular systems in solution, contributing to rational drug design and synthesis" https://t.co/pGUQVogOLL @JorgensenWL

[The Journal of Physical Chemistry @JPhysChem]

A new application of the XP-PCM computational model for molecules under pressure! Towards an Understanding of the Pressure Effect on the Intramolecular Vibrational Frequencies of Sulfur Hexafluoride. @UNI_FIRENZE @unipr 
https://t.co/nkDwDgOKW0

[Università di Firenze @UNI_FIRENZE]

📌 LA DIDATTICA NEL PRIMO SEMESTRE 2021-22
Saranno previste lezioni in presenza e in streaming.
Ecco le indicazioni varate da Senato accademico e Consiglio di amministrazione
👉https://t.co/v7HaNM6Dgy