New preprint: www.biorxiv.org/content/10.1...
We used molecular dynamics simulations and solid-state NMR (@fmp-berlin.de) to look at calcium binding to the pore domain of the calcium-gated K+ channel MthK. @wojciechkopec.bsky.social @compbiophys.bsky.social
We identify two distinct binding sites in the MthK cavity. We show that binding of Ca2+ to the upper binding site, below the SF, near Phe87, blocks K+ permeation and that this binding is voltage dependent. Ca2+ only binds here under positive voltage, permeation under negative voltage is unaffected.
New preprint: www.biorxiv.org/content/10.1...
We used molecular dynamics simulations and solid-state NMR (@fmp-berlin.de) to look at calcium binding to the pore domain of the calcium-gated K+ channel MthK. @wojciechkopec.bsky.social @compbiophys.bsky.social
Come to my talk on ACS Fall 2025 about K+ channel ECC force field on 19 Aug😏
We also have our new developed GCMC FEP with benchmark.😉
#acsfall2025
MscL channel opens up asymmetrically! Check out our latest story, spearheaded by my brilliant postdoc Olga
pubs.acs.org/doi/10.1021/...
Excited to share our latest work in @pnas.org! Combining simulations and cryo-ET, we reveal how microtubules decide between growth and shortening. doi.org/10.1073/pnas... @maksimkalutskii.bsky.social @vladimirvolkov.bsky.social @compbiophys.bsky.social @mpi-nat.bsky.social @qmul.ac.uk @dundee.ac.uk.
Bert de Groot, @chenggonghui.bsky.social, & colleagues @compbiophys.bsky.social used molecular dynamics simulations to visualize how potassium ions pass through a potassium ion channel at atomic resolution for the first time. This could help understand ion channel regulation and drug interactions.⬇️
Our K+ channel force field paper is now online on PNAS
www.pnas.org/doi/epub/10....
It has been a great time working with @reinierdevries.bsky.social @wojciechkopec.bsky.social , Bert de Groot here at @mpi-nat.bsky.social @compbiophys.bsky.social
Happy that this is now out in @pnas.org
www.pnas.org/doi/10.1073/...
Very happy that this story found its home at @pnas.org
www.pnas.org/doi/10.1073/...
New preprint: TS2CG version 2, building and simulating membranes with any shape and lateral organisation. We got Martini Globe, Martini Möbius strip and again mitochondrion.
www.biorxiv.org/content/10.1...
@cg-martini.bsky.social @janstevens.bsky.social @fabianschuhmann.bsky.social
Recharging batteries in Sta Monica with @compbiophys.bsky.social. Come and reach us in #bps2025! (Contributions listed in the comments)
@reinierdevries.bsky.social
@larsvbock.bsky.social
@steschuu.bsky.social @oberend.bsky.social
Poster Session #bps2025 on Sunday, February 16 starting at 1:45 pm in the West Exhibit Hall including posters of Aaron, Sara @saragabrielli.bsky.social, Ole, Bartosz, Chen, Reinier
plan.core-apps.com/bpsam2025/ev...
We proudly present a selection of research projects from @compbiophys.bsky.social at this year's #bps2025 meeting in LA! Don't miss the oral presentations or posters being presented and find us in the program biophysics.cld.bz/BPS2025-Full...
An updated version is now available, we added some Kv1.2-2.1 and KcsA simulations (in the SI), because why not :) [IV curves close to experimental ones once again] and expanded the method section quite a bit. Hopefully soon it finds its home!
New preprint! My postdoc Olga looked in detail into the mechanism, energetics and kinetics of the MscL channel opening! It's asymmetric and harder than you think ;)
www.biorxiv.org/content/10.1...
Side by side comparison of K+ permeation in MthK using standard Charmm36m and our ECC version.
Side by side comparison of K+ permeation in MthK using standard Charmm36m and our ECC version.
Happy to be part of the bluesky researcher's community now! Just moved over... Looking forward to the news and views shared here! 😀
3d render of a ceramic cup full of very much not to scale water molecule (space filling sphere), nearby a protein in ribbon representation, over a science paper as table.
cup of TIP3P
MD simulations of K+ ions permeation through the MthK potassium channel, done at +150 mV. We developed and applied optimized ion parameters within the Electronic Continuum Correction (ECC) framework. The simulated current quantitatively matches the experimental one.
www.biorxiv.org/content/10.1...
