Eric J. M. Lang

@AdrianBunzel @ETH_BSSE @snsf_ch @BPL_ethz Congratulations Adrian!!!

Excited to launch my group at @ETH_BSSE where we create photocatalytic enzymes☀️by computational design and directed evolution.🧬💻 Thanks, @snsf_ch for funding my #ambizione fellowship and @BPL_ethz for hosting me.👩‍🔬👨‍🔬 📢#PhD: Ad coming soon 📢#PostDoc: bristol.ac.uk/jobs/find/deta…

#HighlightOfTheWeek Peptide conformations for one force field and different generalized Born models for implicit solvation. @AdrianMulholla1 #compchem pubs.acs.org/doi/10.1021/ac…

@dgr8ashoka @Nature Congratulations Prasun, that's amazing!

Truly a dark matter of protein structure space. Longest by far, and first assembly in solution and in crystal structure of 310-helices is out in @Nature. nature.com/articles/s4158…

@Blendenfleck You can also pair it the the Hacker's Keyboard app to have access to all the keys you need in a standard layout 😉

@JCIM_ACS @sabahahmad_IN Reminds me of one of the swimming Aliens in Alien Resurection 🧐😅

#HighlightOfTheWeek Binding of a glycerophospholipid to the catalytic site of the phospholipase A1 PlaF using steered molecular dynamics simulations. Work by @sabahahmad_IN. #compchem pubs.acs.org/doi/10.1021/ac…

Check out this interesting study performed by @Eric_jm_lang and @AdrianMulholla1 with our collaboration 👇

The data show that implicit solvent models generally fail to reproduce the experimentally observed secondary structure content, and none performs well for all 5 peptides. The results show that these models are not usefully predictive. #CompChem #MD #ImplicitSolvent #Protein

Implicit solvent models fail to reproduce secondary structures of de novo designed peptides. 65 implicit solvent model/forcefields combinations; test set of designed α-helical #peptides >800 µs #MD @Eric_jm_lang⁩ Emily Baker ⁦@WoolfsonLab⁩ chemrxiv.org/engage/chemrxi…

OK, an attempt to explain virus evolution, especially SARS2, and how our present situation influences this process. TLDR...it's fair to say that current UK scenario is almost certainly an "enabler" for SARS2, and it could encourage the refinement of, or next step from Delta...

Congratulations to @TwidaleRebecca on her PhD viva! Thanks @matteodp & @marcvanderkamp for being examiners. Some of her work: Crystallography & QM/MM Identify Binding of Hydrolyzed Carbapenem & Penem Antibiotics to L1 Metallo-β-Lactamase in the Imine Form pubs.acs.org/doi/10.1021/ac…

Check out 👀 our #COVIDisAirborne preprint w/ tech aspects of our billion-atom simulation of Delta #SARSCoV2 in a respiratory aerosol, multiscale sims of spike opening @ltchong @arvindr_, pH @AdrianMulholla1 & calcium effects @tfmiller3 @EntosAI tinyurl.com/c0v1d1sa1rb0rn3

An announcement I’ve been aching to make! After much sweat, we’ve built a trainable version of AlphaFold2, implemented in PyTorch, which we’re calling OpenFold. GitHub: github.com/aqlaboratory/o… Colab: colab.research.google.com/github/aqlabor… Why a trainable version of AlphaFold2 you ask? ⬇️

Great stuff on #compchem #qmmm modelling workflow for zinc #enzymes from Zongfan, @TwidaleRebecca, @reynier_s, @CharlieColenso, @Eric_jm_lang @Spencer_D60, @AdrianMulholla1 @bcompb 💪 pubs.acs.org/doi/abs/10.102…

Evolution never ceases to amaze me! In our latest work, we show how directed evolution – tasked solely with improving activity – innovates a dynamical network organizing the whole protein in a reactive state primed for catalysis. nature.com/articles/s4155… 1/5

@viiviheidi Congratulations Viivi! 🎉🍾

Check out our latest paper published in @NatureChemistry on our multi-step approach to design de novo peptides forming ion channels! nature.com/articles/s4155…

Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations - work of Angus Voice & @TwidaleRebecca @BristolChem @gtresadern @hermanvvlijmen @JanssenEMEA in Chemical Science #BTK #TCI #EGFR #QMMM #CovalentInhibitor pubs.rsc.org/en/content/art…

New work from Dek Woolfson’s lab: Structural resolution of switchable states of a de novo peptide assembly WoolfsonLab @BristolChem @BrisBioDesign @BristolBiochem @Will_M_Dawson @Eric_jm_lang @Guto_Rhys @AdrianMulholla1 go.nature.com/3t5eG2H

@alessio_lodola Thanks Alessio!!

@Eric_jm_lang @NatureComms @WoolfsonLab @AdrianMulholla1 @BristolChem @BristolBiochem Congratulations Eric, very nice work!!!

Our latest paper: “Structural resolution of switchable states of a de novo peptide assembly” is in @NatureComms: nature.com/articles/s4146…. Collaboration between @WoolfsonLab and @AdrianMulholla1's group. @BristolChem @BristolBiochem #compchem.

Multiple MD simulations were run on the GPUs of @BristolUni_ACRC (the HPC systems of @BristolUni), using @ambermdprog. The resulting 138 μs of simulations were then analyzed using the InfleCS program, developed by Annie Westerlund @DelemotteLab.

Sharing co-first authorship with the amazing @Will_M_Dawson, @guto_rhys and Kathryn Shelley!