Are you attending the Swiss Chemical Society Fall Meeting this week at UZH Chemistry ? If yes then don’t forget to stop by the youngSCS GA ! Some exciting events to be announced and a price for the winner of our quiz ! 🏆🎁 Can you guess which event will be back next year ? ⛷🧪

This one is for all the openMM users out there. You can now calculate free energies using the high sampling efficiency of RE-EDS in openMM! aip.scitation.org/doi/10.1063/5.… #compchem #FreeEnergy OpenMM

Interested in boosting your QM/MM calculations with #MachineLearning ? Facing problems with the accuracy of your long-range interactions? Use graph-convolutional neural networks with a Δ-learning learning scheme and check out: pubs.rsc.org/en/content/art… #compchem #ML

How do proteins move? What can NMR and MD simulations tell us? Check out this review of recent advances in the field from our HIRES-MULTIDYN project partners Riniker lab @ ETHZ D-CHAB and Fabien Ferrage Chimie ENS

You want to understand the influence of solvent interactions on your #NMR chemical shifts? Have a look at our reference dataset of NMR measurement of small molecules in chloroform-d and in tetrachloromethane and corresponding DFT calculations. pubs.rsc.org/en/content/art…

Riniker lab @ ETHZ now presenting at #EuroQSAR2022 #cheminformatics

Dear community! 📢 We are looking for new #members! ... 🧵 1/3

We loved to be part of this amazing collaboration with exciting results.

Very excited that our paper on Graph Convolutional Neural Networks for (QM)ML/MM Molecular Dynamics Simulations was selected as a 2022 HOT PCCP article! You can find it FREE to access here: xlink.rsc.org/?doi=10.1039/D…

Excellent preprint by Riniker lab @ ETHZ, some great insights from #MolecularDynamics #simulation methods applied to understand macrocycle bioavailability!👇 chemrxiv.org/engage/chemrxi…

Watch gasdermin-D form sublytic ion channels and cut pores into cell membranes to trigger pyroptotic cell death in inflammation and infection: doi.org/10.7554/eLife.…. Congrats to Stefan Schäfer @s_l_schaefer for his MD study in eLife - the journal & thanks to Max Planck Institute of Biophysics @sfb1507 Enable Cluster in Frankfurt

Happy to share that our collaboration with Tomas Fiala from the Wennemers group was accepted in Angewandte Chemie. Check out how to design collagen triple helices with a desired thermal stability here: onlinelibrary.wiley.com/doi/epdf/10.10…

Hot off the press. We improved our IR spectra alignment algorithm that helps you determining the relative stereochemistry of organic molecules. It compares theoretical and experimental IR spectra of all isomers and finds the best match. Check it out here: pubs.rsc.org/en/content/art…

Preprint alert. Interested in water molecules that affect ligand binding and affinity to protein pockets? We analyzed their energetic contributions as well as arising solvation correlation effects of water networks. #ComputationalChemistry #DrugDesign chemrxiv.org/engage/chemrxi…

Our newest paper introduces enu, an #opensource tool for enumerating all isomers (including stereoisomers!) for a given molecular formula. jcheminf.biomedcentral.com/articles/10.11… You can find the source code for enu on GitHub: github.com/csms-ethz/Comb…

🔈Join our women in academia event to learn about the opportunities and challenges in an academic career! Do not miss it your chance!! 📅 Thursday February 23th 2023, 17:00 📍 ETH Hönggerberg, Building HCI 👉🏼 to register: lnkd.in/eKeg5Puu

Warmest #congratulations to our most recently #PhD graduated #LPC rep and former president (2020/2021) Stephanie Stephanie Linker on her successful PhD defense! 🥳🎓 Wishing you all the best for your future! 💐 Riniker lab @ ETHZ D-CHAB #WomenInSTEM #PhDone #AcademicTwitter

Looking for some insights into the permeation process of your beyond rule-of-five (bRo5) compound? Check out these four permeability steps of a cyclic peptide crossing a lipid membrane: pubs.acs.org/doi/10.1021/ac… #OpenAccess #Compchem #bRo5 #permeability

Interested in water in ligand binding sites? Our newest paper applies RE-EDS to study the thermodynamics of water networks in protein cavities. pubs.acs.org/doi/10.1021/ac…

We are really happy to announce that Stephanie Linker's paper on membrane permeability of cyclic peptides has won the Royal Society of Chemistry's Outstanding Student Paper award in computational and theoretical chemistry for 2022!