🇮🇹 Just back from Erasmus+ Staff Mobility at Universita della Calabria (Cosenza) where I reunited with Prof. Nino Russo – 5 years after my PhD visit in 2021! Results? 4 new joint papers already outlined!

#ErasmusPlus #StaffMobility #UniCal #DFT #PDT #ComputationalChemistry

The video 🎥 of the #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández @isra-group.bsky.social, Complutense University of Madrid 🇪🇸, is NOW available 🔓 in the video portal of the TIB Hannover:
🔗 https://av.tib.eu/media/72485
#ComputationalChemistry #BeilsteinTalks

The video 🎥 of the #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸, is NOW available 🔓 in the video portal @TIB_AVPortal of the @tibhannover.
🔗 https://av.tib.eu/media/72485 […]

[Original post on hessen.social]

⏲️ OC deadline March 31 is approaching!

Don’t miss your chance to present an oral communication. Poster abstracts accepted after March 31 (until April 29) with a EUR 50 handling fee.

🔗 buff.ly/3EZMabL

#MedicinalChemistry #DrugDiscovery #ChemicalBiology #ComputationalChemistry

The Alchemical Pact of the Silicon Sea: Loreal and NVIDIA Forge a Digital Kraken ⚓The Alchemical Pact of the Silicon Sea: Loreal and NVIDIA Forge a Digital Kraken 📜Read: https://thescallywag.online/go/52ec3005 #pirate #techsorcery #Loral #Nvidia #ArtificialIntelligence #JensenHuang #ComputationalChemistry #SiliconValley

⚓The Alchemical Pact of the Silicon Sea: Loreal and NVIDIA Forge a Digital Kraken

📜Read: thescallywag.online/go/52ec3005

#pirate #techsorcery #Loral #Nvidia #ArtificialIntelligence #JensenHuang #ComputationalChemistry #SiliconValley

Computational strategies accelerating PROTAC discovery—driving next-generation targeted therapeutics
www.scienceopen.com/hosted-docum...
#PROTAC #DrugDiscovery #ComputationalChemistry #TargetedDegradation

So excited to see this amazing work out today in #JACS! ⚡🎉

A great interdisciplinary project and wonderful team effort, combining electrosynthesis and #compchem with lots of creativity and collaboration!

@manchester.ac.uk

#Electrosynthesis #OrganicChemistry #ComputationalChemistry

New preprint! Stiv’s Reference-Based Coordinate Assignment (RCA) compresses complex data representations while preserving predictive accuracy in machine learning models.
Preprint: chemrxiv.org/doi/full/10....
Code: github.com/grynova-ccc/...
#MachineLearning #ComputationalChemistry

Ever seen an RMSD spike in a molecular dynamics simulation and wondered:

What actually moved?
Which residues?

Our new @springernature.com paper introduces RMSX + Flipbook for time-resolved MD trajectory analysis 👇

#MolecularDynamics #ComputationalChemistry #ScientificPython #OpenScience

🧬 Sharing an #openacces review that highlights how chemoinformatics, molecular modeling, structural bioinformatics, and machine learning are accelerating the design of protein degraders. 👉
doi.org/10.1016/j.dr...

#PROTAC #DrugDiscovery #Chemoinformatics #ComputationalChemistry

All About Computational Porous Materials Science
This account explores computational & ML-driven discovery in porous frameworks:
Porous materials deserve better ML
#PorousMaterials #MaterialsML #ComputationalChemistry #MachineLearning

HeLix - atomic-scale modelling of advanced helium lithography by exploration of surface dynamics | University of Surrey

🚨 Fully Funded PhD in Computational Chemistry

I’m recruiting a PhD student at the University of Surrey
for HeLix: Atomic-Scale Modelling of Advanced Helium Lithography.

Start: Oct 2026
Apply here:
surrey.ac.uk/fees-and-fun...

#PhD #ComputationalChemistry #SurfaceScience #Nanofabrication

Isoindolines and Isoindoline-1,3-diones as Nonpeptide ACE Inhibitors: An In Silico and In Vitro Modeling Approach Hypertension, a major cardiovascular risk factor, is often treated with peptide-derived angiotensin-converting enzyme inhibitors (ACEi), which can have several side effects. This study examined a new alternative: isoindoline and isoindoline-1,3-dione derivatives as nonpeptide ACE inhibitors. The synthesis and testing of these compounds involved both in silico molecular docking studies and optimized in vitro inhibitory kinetic assays, along with acute toxicity tests in mice. isoindoline-1,3-dione, D-05, demonstrated the strongest ACE inhibition in vitro (IC50 = 416.4 μM) and effectively bound to the enzyme’s catalytic active site in silico. Additionally, isoindoline-1,3-diones showed lower toxicity in mice (LD50 > 1600 mg/kg) compared to isoindolines (LD50 < 1000 mg/kg). This reduced toxicity is attributed to the presence of fewer reactive secondary metabolites. These promising results highlight the potential of isoindoline-1,3-diones as innovative nonpeptide ACE inhibitors and support further in vivo studies to verify their antihypertensive effects.

Isoindolines and Isoindoline-1,3-diones as Nonpeptide ACE Inhibitors: An In Silico and In Vitro Modeling Approach

pubs.acs.org/doi/10.1021/...

#KellyChibale #MedicinalChemistry #Hypertension #CardiovascularResearch #ACEInhibitors #DrugDiscovery #ComputationalChemistry

Starting TODAY at 3 pm CET - Online #BeilsteinTalk “The interplay between aromaticity and reactivity” w/ Israel Fernández @isra-group.bsky.social, Complutense University of Madrid 🇪🇸.
There's still time to register for FREE ✍ https://tinyurl.com/2wk27476
#ComputationalChemistry #BeilsteinTalks

Coming up on Thursday: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández @isra-group.bsky.social , Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://tinyurl.com/2wk27476

Register for FREE! 
#ComputationalChemistry #BeilsteinTalks

Register for FREE for the online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández @isra-group.bsky.social, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ tinyurl.com/2wk27476

#aromaticity #ComputationalChemistry #BeilsteinTalks

Coming up next week: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández @isra-group.bsky.social, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ tinyurl.com/2wk27476

#aromaticity #ComputationalChemistry #BeilsteinTalks

Invitation to join the FREE online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández @isra-group.bsky.social, Complutense University of Madrid 🇪🇸.
📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://tinyurl.com/2wk27476
#aromaticity #ComputationalChemistry #BeilsteinTalks

Save the date 📅 Feb 5, 2026 🕒 3–4 pm CET
Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández Israel Fernández, Complutense University of Madrid 🇪🇸.
FREE registration 🔗 tinyurl.com/2wk27476
#aromaticity #ComputationalChemistry #BeilsteinTalks

Sometimes science starts with something as simple as loving the smell of vanilla 🌿

#ComputationalChemistry #DFT #BayesianInference #VibrationalSpectroscopy #RSCDigital

We have made the code, weights, and training dataset freely available for the community.

#ComputationalChemistry #MolecularDynamics #MachineLearning #StructuralBiology #DFT #AI #NNP #MLIP

Happy New Year 2026! 🎆
Peace, Joy & Discovery in 2026! 🌿🔬

#happynewyear2026 #newyear2026 #ramachandranplot #proteinstructure #biophysicss #ComputationalChemistry #structuralbiology #scienceart #scicomm #sciencelane

Structural Bioinformatics; Molecular Docking Masterclass A-Z, Structural Bioinformatics: Proteomics, Molecular Docking and Virtual Screening

🧬 Why Molecular Docking is a MUST-HAVE skill in Drug Discovery

🎓 Ultimate Molecular Docking Masterclass – Start from Scratch
👉 Enroll here: www.udemy.com/course/ultim...

#MolecularDocking #DrugDiscovery #Bioinformatics #ComputationalChemistry #LifeSciences #UdemyCourse

⭐️ Proud moment!
Our first PhD graduate, Prof. Giannis Mpourmpakis, has received the Georgios Th. Foteinos Prize from the Academy of Athens for outstanding research in #Chemistry.

👏 Congratulations, Giannis
#Awards #Catalysis #ComputationalChemistry #MMDG

The Dracarys Award: Classiq Quantum AI For Withstanding The Quantum Dragon's Relentless Assault

The Dracarys Award: Classiq Quantum AI

For withstanding The Quantum Dragon’s relentless assault, I do hereby proclaim Classiq Quantum AI the fourth recipient of The Dracarys Award.

bsiegelwax.substack.com/p/the-dracar...

#QuantumComputing #MolecularSimulation #ComputationalChemistry #QuantumAI

Heartfelt congratulations to Dr. Alberto Marbán González for the thoughtful planning and dedicated work in developing #focusedlibraries #antibacterial drug discovery targeting S. aureus. Read the details #openaccesss👉 onlinelibrary.wiley.com/share/TU8WW3...

#chemoinformatics #ComputationalChemistry

A large group of students stands smiling in front of a university building. Among them is one student who recently completed his research residency there, standing near the center and smiling at the camera.

From July-October, Benedikt completed a research residency at @UofT with @Prof. Alán Aspuru-Guzik, insights into the structure and operation of #selfdrivinglaboratories, #QuantumComputing algorithms, and advanced #MachineLearning approaches in #ComputationalChemistry.

#phdlife #ResearchStay

On the photophysical properties of Al-, Ga- and In-hemin complexes: a quantum chemical investigation Photophysical properties of the recently synthesized Al(iii), Ga(iii) and In(iii)-hemin complexes have been studied, in particular, the most important properties relevant to their proposed use as new ...

Our latest study in @pccp.rsc.org describes how metal–hemin complexes respond to light and whether they can reach the reactive states needed for antimicrobial photodynamic action. The results look encouraging.

doi.org/10.1039/D5CP...

#QuantumChemistry #Photochemistry #PDT #ComputationalChemistry

🎄 Festive season loading…

🔬The MMDG is already getting into the Christmas mood 🎅 — decorations up, research rolling, and plenty more science ahead!

#MMDG #AI #ComputationalChemistry #Christmas #UoC