Computationally infeasible?
#HPC #compchem

Have you wondered how many #cheminformatics papers you missed this week?

With Chem(o)info Radar, this question won’t bother you anymore!

Check it: tagirshin.com/radar/

#Chemoinformatics #ComputationalChemistry #DrugDiscovery #AIinChemistry #CompChem

Opportunity for industrial placement student in computational chemistry at AstraZeneca (Cambridge UK) ref: R-257921 | start: 06-Sep-2027 | closing: 02-Oct-2026 #CompChem #cheminformatics #CADD #DrugDesign #DrugDiscovery #chemsky 🧪
careers.astrazeneca.com/job/cambridg...

I've made a video explaining how to combine relaxed surface scans with molecular dynamics in #orca in order to sample conformations along a reaction profile, and get energies with error bars for your barriers!
#compchem #chemsky #science #education #XTB

youtu.be/4HjqXlz_mEo

Meet us at #ICPOC27 in Munich and learn more about ORCA and our Python interface, OPI.

We are looking forward to meeting you!

ORCA: www.faccts.de/orca/
OPI: www.faccts.de/docs/opi/2.0...
OPI at GitHub: github.com/faccts/opi

#ORCA #OPI #CompChem #QuantumChemi #Python #FACCTs

My computational chemistry & drug design hub is now live! 🧪

Instead of keeping everything scattered across institutional profiles & databases, I created a single place for my research, papers, projects & collaborations.

Feedback welcome!
🔗 farmaceut.github.io

#CompChem #QuantumChemistry #Academia

Meet the team (Bernardo de Souza and Christoph Riplinger) at the #NVIDIA Atomistic Simulation Summit 2026 and learn more about fast GPU-accelerated calculations with #ORCA via #cuEST and about #SURFF.

#CompChem #ChemSky #QuantumChemistry #GPUComputing #HPC #ML #FACCTs #MPIKofo