Isabell Grothaus
@isabellgrothaus.bsky.social
PostDoc at #Dioscuri Centre in @MCB_UJ and @MPIbp | Computational glycobiochemist
Ultrarunner 🏔
🏳️🌈
Ultrarunner 🏔
🏳️🌈
Glycans' conformers 🥦 majorly influence their processing by CAZymes. Linkage and ring distortion are correlated!🤩
Check-out our new preprint:https://www.biorxiv.org/content/10.1101/2025.06.27.661892v1
Wonderful colab with Carme Rovira!
#glycotime #CAZymes
Check-out our new preprint:https://www.biorxiv.org/content/10.1101/2025.06.27.661892v1
Wonderful colab with Carme Rovira!
#glycotime #CAZymes
June 30, 2025 at 7:45 AM
Glycans' conformers 🥦 majorly influence their processing by CAZymes. Linkage and ring distortion are correlated!🤩
Check-out our new preprint:https://www.biorxiv.org/content/10.1101/2025.06.27.661892v1
Wonderful colab with Carme Rovira!
#glycotime #CAZymes
Check-out our new preprint:https://www.biorxiv.org/content/10.1101/2025.06.27.661892v1
Wonderful colab with Carme Rovira!
#glycotime #CAZymes
Reposted by Isabell Grothaus
Puzzled 🧩 how glycans 🍬influence protein life?
With @rommiee.bsky.social @rocovino.bsky.social, Attilio Vargiu and Giorgio Colombo we made @cecamevents.bsky.social event that will clear things out for you!
tinyurl.com/x7ajbzn9
Deadline 30.06!
(look at the lineup...)
@ncn.gov.pl @mpibp.bsky.social
With @rommiee.bsky.social @rocovino.bsky.social, Attilio Vargiu and Giorgio Colombo we made @cecamevents.bsky.social event that will clear things out for you!
tinyurl.com/x7ajbzn9
Deadline 30.06!
(look at the lineup...)
@ncn.gov.pl @mpibp.bsky.social
June 23, 2025 at 2:22 PM
Puzzled 🧩 how glycans 🍬influence protein life?
With @rommiee.bsky.social @rocovino.bsky.social, Attilio Vargiu and Giorgio Colombo we made @cecamevents.bsky.social event that will clear things out for you!
tinyurl.com/x7ajbzn9
Deadline 30.06!
(look at the lineup...)
@ncn.gov.pl @mpibp.bsky.social
With @rommiee.bsky.social @rocovino.bsky.social, Attilio Vargiu and Giorgio Colombo we made @cecamevents.bsky.social event that will clear things out for you!
tinyurl.com/x7ajbzn9
Deadline 30.06!
(look at the lineup...)
@ncn.gov.pl @mpibp.bsky.social
Reposted by Isabell Grothaus
🚀 First Bluesky Post! 🎉 VMD 2.0 Alpha is here! Released today at BPS 2025, this is the biggest update in 30 years—new UI, real-time ray tracing, fast surfaces, UHD & touchscreen support. Monthly updates coming in 2025! Try it now! #VMD #BPS2025 #MolecularVisualization
www.ks.uiuc.edu/Research/vmd...
www.ks.uiuc.edu/Research/vmd...
February 17, 2025 at 6:56 AM
🚀 First Bluesky Post! 🎉 VMD 2.0 Alpha is here! Released today at BPS 2025, this is the biggest update in 30 years—new UI, real-time ray tracing, fast surfaces, UHD & touchscreen support. Monthly updates coming in 2025! Try it now! #VMD #BPS2025 #MolecularVisualization
www.ks.uiuc.edu/Research/vmd...
www.ks.uiuc.edu/Research/vmd...
Reposted by Isabell Grothaus
Our webinar on new features and performance improvements in GROMACS 2025 is next week on Tuesday 18 February at 15:00 CET
Don't forget to register ➡️ bit.ly/40Ebbme
#webinar #moleculardynamics #GROMACS
Don't forget to register ➡️ bit.ly/40Ebbme
#webinar #moleculardynamics #GROMACS
February 12, 2025 at 9:43 AM
Our webinar on new features and performance improvements in GROMACS 2025 is next week on Tuesday 18 February at 15:00 CET
Don't forget to register ➡️ bit.ly/40Ebbme
#webinar #moleculardynamics #GROMACS
Don't forget to register ➡️ bit.ly/40Ebbme
#webinar #moleculardynamics #GROMACS
Reposted by Isabell Grothaus
This is a 5 alarm fire. They're going to pull down all publicly available data, studies, guidance, etc that involves LGBTQ people so when the worst happens to us, no one will know. They're actively trying to erase us.
gizmodo.com/cdc-ordered-...
gizmodo.com/cdc-ordered-...
CDC Ordered to Scrub Website of Words Like 'Transgender' and 'LGBT'
A CDC employee spoke with Gizmodo about the
gizmodo.com
January 31, 2025 at 6:17 PM
This is a 5 alarm fire. They're going to pull down all publicly available data, studies, guidance, etc that involves LGBTQ people so when the worst happens to us, no one will know. They're actively trying to erase us.
gizmodo.com/cdc-ordered-...
gizmodo.com/cdc-ordered-...
Reposted by Isabell Grothaus
Georg Restle: „And the AfD laughs and smirks. “Now a new era begins!” The name Merz will go down in history as the man who, for the first time since 1945, made common cause with fascists. 80 years after the liberation of Auschwitz, the conservatives have learned nothing from history.“
Und die AfD lacht und feixt. "Jetzt beginnt eine neue Epoche!" Der Name Merz wird in die Geschichte eingehen als der Mann, der nach 1945 zum ersten Mal mit Faschisten gemeinsame Sache macht. 80 Jahre nach der Befreiung von Auschwitz haben die Konservativen aus der Geschichte nichts gelernt.
January 29, 2025 at 7:09 PM
Georg Restle: „And the AfD laughs and smirks. “Now a new era begins!” The name Merz will go down in history as the man who, for the first time since 1945, made common cause with fascists. 80 years after the liberation of Auschwitz, the conservatives have learned nothing from history.“
Reposted by Isabell Grothaus
Grappa is out: pubs.rsc.org/en/content/a...
We are looking forward to feedback from and extensions by the community! Try it out for your favorite (bio)molecules - ligands, post-translational modifications, metal-enzymes, DNA, ...
We are looking forward to feedback from and extensions by the community! Try it out for your favorite (bio)molecules - ligands, post-translational modifications, metal-enzymes, DNA, ...
Grappa – a machine learned molecular mechanics force field
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between co...
pubs.rsc.org
January 24, 2025 at 2:46 PM
Grappa is out: pubs.rsc.org/en/content/a...
We are looking forward to feedback from and extensions by the community! Try it out for your favorite (bio)molecules - ligands, post-translational modifications, metal-enzymes, DNA, ...
We are looking forward to feedback from and extensions by the community! Try it out for your favorite (bio)molecules - ligands, post-translational modifications, metal-enzymes, DNA, ...
Reposted by Isabell Grothaus
We have a #postdoc researcher vacancy @UoMChemistry @UoMMIB . Join us to use our new automated glycan assembly (Glyconeer) platform to discover next generation sustainable polysaccharide materials in world-class labs and environment. #glycotime Pls RT.
www.jobs.manchester.ac.uk/Job/JobDetai...
www.jobs.manchester.ac.uk/Job/JobDetai...
January 23, 2025 at 10:39 AM
We have a #postdoc researcher vacancy @UoMChemistry @UoMMIB . Join us to use our new automated glycan assembly (Glyconeer) platform to discover next generation sustainable polysaccharide materials in world-class labs and environment. #glycotime Pls RT.
www.jobs.manchester.ac.uk/Job/JobDetai...
www.jobs.manchester.ac.uk/Job/JobDetai...
Reposted by Isabell Grothaus
I am wondering if there are papers about starting a MD simulation project (eg 10 simple rules, Living journals of comp Mol Science , etc ..) ? What do you do/need ? It may be useful for students starting in the lab
@lindorfflarsen.bsky.social @justinlemkulvt.bsky.social @agrossfield.bsky.social
@lindorfflarsen.bsky.social @justinlemkulvt.bsky.social @agrossfield.bsky.social
January 20, 2025 at 9:14 AM
I am wondering if there are papers about starting a MD simulation project (eg 10 simple rules, Living journals of comp Mol Science , etc ..) ? What do you do/need ? It may be useful for students starting in the lab
@lindorfflarsen.bsky.social @justinlemkulvt.bsky.social @agrossfield.bsky.social
@lindorfflarsen.bsky.social @justinlemkulvt.bsky.social @agrossfield.bsky.social
Thanks for all the comments!
Here comes my "not so elegant but so far only" solution as a Christmas gift 🎄
1. Build correct structure with glycam.org
2. Reorder and rename atoms to fit CHARMM convention topology from Charmm-gui
3. Use topology & FF files from Charmm-gui with corrected structure
Here comes my "not so elegant but so far only" solution as a Christmas gift 🎄
1. Build correct structure with glycam.org
2. Reorder and rename atoms to fit CHARMM convention topology from Charmm-gui
3. Use topology & FF files from Charmm-gui with corrected structure
December 22, 2024 at 11:21 AM
Thanks for all the comments!
Here comes my "not so elegant but so far only" solution as a Christmas gift 🎄
1. Build correct structure with glycam.org
2. Reorder and rename atoms to fit CHARMM convention topology from Charmm-gui
3. Use topology & FF files from Charmm-gui with corrected structure
Here comes my "not so elegant but so far only" solution as a Christmas gift 🎄
1. Build correct structure with glycam.org
2. Reorder and rename atoms to fit CHARMM convention topology from Charmm-gui
3. Use topology & FF files from Charmm-gui with corrected structure
Reposted by Isabell Grothaus
Do you want to work at the interface of molecular simulations, structural biology experiments and #AI? Come to Paris for a PhD at @pasteur.fr 1 PhD position is available in our lab funded by ERC_Research. Please repost!! #compchem #compbio Info 👇 research.pasteur.fr/b/15Hr
One PhD thesis in integrative structural biology | Research - Institut Pasteur
research.pasteur.fr
December 6, 2024 at 8:31 AM
Do you want to work at the interface of molecular simulations, structural biology experiments and #AI? Come to Paris for a PhD at @pasteur.fr 1 PhD position is available in our lab funded by ERC_Research. Please repost!! #compchem #compbio Info 👇 research.pasteur.fr/b/15Hr
Reposted by Isabell Grothaus
📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at www.plumed-tutorials.org
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, ef...
arxiv.org
December 6, 2024 at 3:07 PM
📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at www.plumed-tutorials.org
Dear #comchem #glycotime folks 🍭,
I need your help!
Does anyone know a tool to build sulfated polysaccharides and get structure und topology files for GROMACS with CHARMM36 FF?🤔
Unfortunately Charmm-gui is placing sulfate groups in wrong orientations.
Please RT!
#moleculardynamics
I need your help!
Does anyone know a tool to build sulfated polysaccharides and get structure und topology files for GROMACS with CHARMM36 FF?🤔
Unfortunately Charmm-gui is placing sulfate groups in wrong orientations.
Please RT!
#moleculardynamics
December 6, 2024 at 7:48 AM
Dear #comchem #glycotime folks 🍭,
I need your help!
Does anyone know a tool to build sulfated polysaccharides and get structure und topology files for GROMACS with CHARMM36 FF?🤔
Unfortunately Charmm-gui is placing sulfate groups in wrong orientations.
Please RT!
#moleculardynamics
I need your help!
Does anyone know a tool to build sulfated polysaccharides and get structure und topology files for GROMACS with CHARMM36 FF?🤔
Unfortunately Charmm-gui is placing sulfate groups in wrong orientations.
Please RT!
#moleculardynamics
Reposted by Isabell Grothaus
Preliminary results from #CASP16 assessors suggest our prediction scored very well - we obtained the highest cross correlation between predicted and experimental density maps 🎉. Also Simon Poblete from southeRNA did very well 👏
Our research presented at the #CASP16 meeting www.predictioncenter.org/casp16! @bussigio.bsky.social will give a talk showing the results obtained with Olivier Languin-Cattoën and Elisa Posani on the #RNA solvation target.
Home - CASP16
www.predictioncenter.org
December 4, 2024 at 3:28 PM
Preliminary results from #CASP16 assessors suggest our prediction scored very well - we obtained the highest cross correlation between predicted and experimental density maps 🎉. Also Simon Poblete from southeRNA did very well 👏
Reposted by Isabell Grothaus
📢 It's our great pleasure to invite you all to our upcoming #Workshop on "Computer Simulation and #Theory of Macromolecules" in #Hünfeld on March 7-8, 2025 in #hybrid format! See you online or on-site! More details are provided here: www.mpinat.mpg.de/workshop/hue... #TheoryHünfeld2025 #biophysics
December 4, 2024 at 1:43 PM
📢 It's our great pleasure to invite you all to our upcoming #Workshop on "Computer Simulation and #Theory of Macromolecules" in #Hünfeld on March 7-8, 2025 in #hybrid format! See you online or on-site! More details are provided here: www.mpinat.mpg.de/workshop/hue... #TheoryHünfeld2025 #biophysics
Reposted by Isabell Grothaus
“We don’t value software, data, and methods in the same way we value papers, even though those resources empower millions of scientists” 💯
www.statnews.com/sponsor/2024...
www.statnews.com/sponsor/2024...
New report highlights the scientific impact of open source software
Two of the scientists who won this year’s Nobel Prize for cracking the code of proteins’ intricate structures relied, in part, on a series of computing
www.statnews.com
December 4, 2024 at 12:08 AM
“We don’t value software, data, and methods in the same way we value papers, even though those resources empower millions of scientists” 💯
www.statnews.com/sponsor/2024...
www.statnews.com/sponsor/2024...
🥳Hugh thank you to @brukercorporation.bsky.social and the University of Bremen for awarding me this year's study prize for my dissertation on the decoding of the GlycoCode with a focus on the influence of the 3D dynamics of glycans on biological processes.
#glycotime #massspec #moleculardynamics ❤️
#glycotime #massspec #moleculardynamics ❤️
December 2, 2024 at 8:42 AM
🥳Hugh thank you to @brukercorporation.bsky.social and the University of Bremen for awarding me this year's study prize for my dissertation on the decoding of the GlycoCode with a focus on the influence of the 3D dynamics of glycans on biological processes.
#glycotime #massspec #moleculardynamics ❤️
#glycotime #massspec #moleculardynamics ❤️
Reposted by Isabell Grothaus
Still time to register to awsome Glycobiology Gordon Research Conference 2025. We have a fantastic line of speakers and this will be top #glycotime in Tuscany !! Register at www.grc.org/glycobiology...
November 17, 2024 at 8:06 PM
Still time to register to awsome Glycobiology Gordon Research Conference 2025. We have a fantastic line of speakers and this will be top #glycotime in Tuscany !! Register at www.grc.org/glycobiology...