Fabian Grunewald

(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

Martini workshop registration now open !!!! See cgmartini.nl for details and how to apply. Looking forward to seeing you in Groningen, Aug 11-15th.

CGsmiles: A Versatile Line Notation for Molecular Representations across Multiple Resolutions pubs.acs.org/doi/10.1021/ac… @fabigrue @LeifSeute @ricalessandri @HITStudies #JCIM Vol65 Issue7 #ChemicalInformation

Pre-announcement: MARTINI tutorial workshop, August 11-15th 2025 in Groningen, The Netherlands !! Learn basic and advanced Martini from the cocktail masters themselves. Registration will open soon.

CGsmiles: A Versatile Line Notation for Molecular Representations across Multiple Resolutions | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/ac…

Martini 3 - IDP is out! Improved parameters for disordered proteins, great work from Liguo Wang: nature.com/articles/s4146…

New pre-print from the team! Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model from @CG_Martini arxiv.org/abs/2503.07181 VTX @VTX_mol is available on GitHub github.com/VTX-Molecular-…… and at vtx.drugdesign.fr

🚀 Check out our latest review, "Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery", now published in Molecular Pharmaceutics (@ACSPublications )! 🧪📖 🔗 Read here: doi.org/10.1021/acs.mo…

Huge 🚨Lipid Time🚨 for #compchem Community! The release of the new set of @CG_Martini 3 parametrizations for a wide range of lipid types is now out on @ChemRxiv #LipidTime doi.org/10.26434/chemr…

G-Protein-Coupled Receptor Surface Creates a Favorable Pathway for Membrane Permeation of Drug Molecules | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/ac…

Can we use cross-linking mass spectrometry data to construct mesoscale simulations with predictive power? Check out our recent paper in Angewandte Chemie, and congratulations to my postdoc @FabianSchuhmann and all the other authors onlinelibrary.wiley.com/doi/10.1002/an…

@whoratz @whoratz thanks for recommending!

🧶🪡🧬 🔝 Lecture ahead! also online w/ registration

Excited to share that our recent research using #Martini3 #CG simulations on the role of Spc2 in the yeast signal peptidase complex (SPC) has been published in the @JCellBiol Read the full article here: rupress.org/jcb/article/22…

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

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 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…

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