Stephanie Linker

We are really happy to announce that @linker_phi's paper on membrane permeability of cyclic peptides has won the @RoySocChem's Outstanding Student Paper award in computational and theoretical chemistry for 2022!

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/acs…

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/acs… #OpenAccess #Compchem #bRo5 #permeability

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

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/chemrxiv…

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/arti…

Happy to share that our collaboration with @TomFiaLAB from the Wennemers group was accepted in @angew_chem. Check out how to design collagen triple helices with a desired thermal stability here: onlinelibrary.wiley.com/doi/…

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…

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

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/arti…

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/arti… #compchem #ML

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/10.106… #compchem #FreeEnergy @openmm_toolkit