Common unwrapping schemes for NPT MD trajectories can mess up diffusion coefficients. Congrats to Jakob Bullerjahn @SoBuelow @MaziarHeidari1 @jerome_henin for showing how to unwrap properly by staying off-lattice: doi.org/10.1021/acs.jctc.3c0…

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.81432. Congrats to Stefan Schäfer @s_l_schaefer for his MD study in @eLife & thanks to @MPIbp @sfb1507 @EnableFrankfurt

Congrats to Sören von Bülow @SoBuelow for MD simulations of MHC and antigen-bound T-cell receptor published in Cell @CellCellPress doi.org/10.1016/j.cell.2022.… in collaboration with Tampé @goetheuni and Davis @DavisLab_Oxford groups, and off to a great start as postdoc @LindorffLarsen

Watch how carbon nanotubes self-assemble into lipid-embedded 2D crystals for nanofiltration applications: doi.org/10.1021/acsabm.2c005…. Thanks to Martin Vögele @Blendenfleck @Schrodinger and Jürgen Köfinger @jkoefinger for a great collaboration published in ACS Applied Bio Materials.

Watch with atomic resolution how gasdermin-D forms pores in plasma membrane to execute pyroptotic cell death in inflammation and infection: doi.org/10.1101/2022.06.02.4… . Great work by PhD student @s_l_schaefer and thanks to @EnableFrankfurt @MPIbp @sfb1507

Congratulations @laura_schulzi on a paper with @Gould_Lab and @DoetschVolker @thesgcfrankfurt ! MD simulations helped to shed light on CK1 kinase autophosphorylation and activity!

Simulations of disordered protein tau combined with #NMR, SAXS & FRET experiments in @mz_science and Ben Schuler labs reveal shift from functional to #Alzheimer’s disease form. Congratulations @LisaPietrek @l_stelzl Andrea Javier @BioPhysMatt @jkoefinger! doi.org/10.1021/jacsau.1c005…

Congratulations Jürgen @jkoefinger on your successful habilitation in physics at Goethe University Frankfurt @goetheuni . Way to go!

Our work on systematic force field learning from experimental data (doi.org/10.33774/chemrxiv-20…) just got accepted by EPJB @EPJscience. Congrats Juergen @jkoefinger !

Our work on the ATP13A2 (PARK9) polyamine transporter associated with Parkinson's disease just appeared in @MolecularCell (authors.elsevier.com/a/1d%7E…)! Congrats @sobuelow , and thanks Eunyong Park and Sue Im Sim at @berkeleyMCB , @QB3Berkeley for a fantastic collaboration.

A first MD simulation of the human nuclear pore complex made possible by an amazing collaboration

Thx! Excited to become part of this community!

Great way to start tweeting (finally): Congrats, Jakob, on your new paper in JCP on diffusion coefficients from single-particle tracking experiments (and simulations) doi.org/10.1063/5.0038174