Fabian Grunewald
@fabigrueScientist, Programming Enthusiast & Martini3 Core Developer. Independent PostDoc @HITStudies working in #compchem #CG_Martini
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(1/3) Happy to present polyply: program and publication (@NatureComms, doi.org/10.1038/s41467…). #polyply is designed to facilitate #md simulations of bio(macromolecules) for #highthroughput workflows @CG_Martini or allatom level. #biophysics #nano #materials #martini3 #compchem
Researchers have voiced concerns after South Africa updated its health-research ethics guidelines to include a new section on heritable human genome editing go.nature.com/4hEVoeI
📢📢 #GlycoTime see our new article in @JCIM_JCTC now using #MDsimulations to break down the bottlebrush like nature of #mucins and their #Oglycans! Now published with our supplementary cover art, inspired by my love for true crime (and this iconic scene)
Happy to share that our research on #GlycineReceptors (#GlyR) and #cannabinoid modulation has been peer-reviewed and published in @NatureComms . Take a look at the full article here: nature.com/articles/s4146… #MolecularDynamics #Martini3 #CoarseGrained #Binding #CG #MD #THC
Thrilled to announce @mia_rosenfeld @RommieAmaro and I's paper on MD simulations of mucins is now out in @JCIM_JCTC !! If you love O-glycans, glycans, or even just loads of analysis and data you will likely love this paper! #GlycoTime #mucins pubs.acs.org/doi/full/10.10…
New preprint! 📢 We did @CG_Martini simulations of 27 TMEM16 lipid scramblase structures from 5 different homologs to capture >700 lipid scrambling events and learn about the biophysical mechanisms that underlie them. Learn more here: biorxiv.org/content/10.110…
Thrilled to share our latest work on the nanomechanics of an antibody targeting #SARSCoV2, revealed by 💪GōMartini 3 simulations! 🧬 In collaboration with @CG_Martini and @JosephLBaker labs, now out in @nanoscale_rsc (Open Access). #nanotech #COVID19 pubs.rsc.org/en/content/art… (1/n)
#RNA Framework, critical update. To all the users: during the last commit a bug was inadvertently introduced in the rf-count module. This is now fixed. We advise you to pull the latest commit asap. Apologies for any inconvenience this might have caused! github.com/dincarnato/RNA…
Are you interested in doing postdoctoral work in the intersection of advanced MD, machine learning and software development in collaboration with the GROMACS team? Last chance to apply this weekend! kth.se/lediga-jobb/74…
Thrilled to share the preprint of our latest work, “Martini 3: Building Blocks for Lipid Nanoparticle (LNP) Design”, now on @ChemRxiv! Read here: chemrxiv.org/engage/chemrxi… #MolecularDynamics #DrugDelivery #mRNA #Vaccines #LNPDesign #Martini3
Glad to share our collaborative effort with @CG_Martini @JanBrezovsky1 @MandalNishita to study emergent protein tunnels by coarse-grained methods incl. our 💪 GōMartini 3 approach. Guess which method is recovering good agreement with all-atom MD. biorxiv.org/content/10.110…
One week until the AI for Biomaterials two-day virtual workshop hosted by @Materials_MRS and @SFBiomaterials and co-organized with @mhhettiaratchi and @celizlab! Join us September 24/25 by registering here: mrs.org/ai-for-biomate…
pnas.org/doi/10.1073/pn… Check out our latest work if you’d like to know how proteins translocate across nanopres, with or without blobs! Great work of Adina+ collaborators
In the upcoming weeks, we will have a workshop in the fields of nuclear pore complex, protein quality control, and intrinsically disordered proteins. We have an awesome list of confirmed speakers and we still have a few registration spots left! Looking forward 🤓🇳🇱
On the way to #ACSFall2024. Looking forward to meeting friends and making new ones. On Thursday (4110400) I will present our (@ricalessandri, @JanAdStevens, @SouzaPauloCT) advances on #polyplyMD for macromolecule modeling. Drop me a DM for anything #Martini3 you wann talk about.
🚨 PLEASE RT 🚨 Are you a comp chem trainee attending Fall ACS in Denver? Would you like to expand your network with mentors in industry & academia at the COMP Mentor Lunch? Fill out this form if you are interested in attending! forms.gle/XGYJBg4xzqoFuQ…
Wow Microsoft patented the coarse grained diffusion model work. Anyone know of any precedents/thoughts on what this means? So they can stop anyone from using this approach? freepatentsonline.com/y2024/0266004.…
It's published!✨ We investigated the (poor) convergence of binding free energies obtained using established protocols for umbrella sampling. Result: ➡️ be careful and perform multiple repeats of your US workflow! with @pbuslaev1 and G. Groenhof doi.org/10.1021/acs.jc…
Reactive Martini applied to simulate ring formation inside condensates. Great work from @csbrasnett in collaboration with the @OttoLab Published in Comm. Chem. rdcu.be/dMF8N
Great Drug Delivery Symposium happening in Salt Lake City Feb 25-28 2025! Amazing list of speakers. Also, don't forget to go skiing / snowboarding while you are there!
Please join us for the 19th International Symposium on Recent Advances in Drug Delivery Systems held in Salt Lake City, Utah since 1983! Registration opens on August 1. na.eventscloud.com/ehome/radds25/
Finally after we started this project 5(?) years ago... doi.org/10.1038/s41467…
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