HITS - Heidelberg Institute for Theoretical Studies

Registration is now open for the 4th SIMPLAIX Workshop!

📅 6–8 May 2026
📍 Studio Villa Bosch, Heidelberg

Three days of cutting-edge discussions at the intersection of machine learning and multiscale molecular modeling.

🔗 Register now: simplaix-workshop2026.h-its.org

#SIMPLAIX26

March is here; spring is near... how many creatures can you hear? From the tiniest insect to the largest bird, they all contribute to the soundscape of the HITS garden. Ready for a new part of life, the toads in our ponds also croak a love song of sorts. Curious? Listen to their serenade here. 🐸

Coarse-Grained Martini 3 Model of Chondroitin Sulfate A Chondroitin sulfate A (CSA) is a negatively charged linear glycosaminoglycan that plays a vital role in many biological processes. Research on CSA has been challenging due to its size, chemical heterogeneity, and multitude of binding partners. To address these issues, we developed a model of CSA for coarse-grained molecular dynamics simulations based on the Martini 3 force field. We demonstrate that this model is capable of reproducing atomistic properties of the repeating CSA disaccharide unit, including its molecular volume, bonded interactions, and structural polymer properties of CSA chains of different lengths. In particular, for biologically relevant long chains and despite using an explicit solvent, the computational cost is significantly reduced, relative to the cost equivalent atomistic simulations would require. The compatibility of the model with the Martini Go̅ protein model was tested by retrieving the force–response relationship of the CSA–malaria adhesin VAR2CSA complex. Importantly, we explored the influence of electrostatics on CSA aggregation. We show that the default Martini 3 parameters lead to overaggregation. We provide at least three different strategies to alleviate this issue, making use of a bigger bead for sodium cations, reflecting their hydration shell, partial ionic charges as a mean-field resource to take into account electronic polarizability, and, optionally, particle mesh Ewald summation as a more robust treatment of long-range electrostatics. Our model enables predictive modeling of CSA and potentially other chondroitin sulfates with the Martini 3 force field. In addition, this model provides insights for the further development of coarse-grained models of highly charged systems.

🧪 Simulating large biomolecules without massive compute costs

This new study from the group Frauke Gräter presents a coarse-grained model of chondroitin sulfate A (CSA) using the Martini 3 framework.
pubs.acs.org/doi/10.1021/...

@mpip-mainz.mpg.de @hitsters.bsky.social

HITS welcomes 2026 Journalist in Residence Monika Mondal - HITS The Heidelberg Institute for Theoretical Studies gives science journalists the opportunity to deepen their knowledge of computer-based, data-driven science with a ...

🎉 Welcome to HITS, Monika! 🎉

We’re excited to welcome Monika Mondal as our 2026 Journalist in Residence at HITS. #JiR2026

www.h-its.org/2026/02/18/h...

Ever wondered how to make economic forecast honest, transparent, and user-friendly?

@kit.edu and HITS researchers show a simple method that:

💡 Quantifes uncertainty
💡 Beats or matches traditional models
💡 Offers real-time interval forecasts

Photo © Jakub Żerdzicki

www.h-its.org/2026/02/09/f...

Early bird registration and abstract submission for the SBMC 2026 are now open📝Come and join us in the Baroque Palace Mannheim!
🗓️ 4-6 May 2026
📍Mannheim
⏳ Deadline: March 15
For more information and registration visit www.lisym-cancer.org/sbmc2026/reg...
We look forward to seeing you there! 👋

February is the shortest month of the year, but the days are getting longer. Make the most of the extra sunlight by taking a walk with someone you love. Stepping on gravel can produce a surprisingly soothing sound that may relax the mind and inspire thought-provoking conversation. Listen below 🔊🌹📅

„Nicht Mensch oder Maschine, sondern ein dynamisches Wechselspiel“ – das Fazit von Vincent Heuveline aus seinem gestrigen Talk „Der KI-Komponist aus den Fugen: zwischen Kreativität & Kalkül". Ein Abend voller Einblicke darin, wie KI und menschliche Intuition die Musik von morgen prägen.
Foto © MAINS

Veranstaltung im Toniq Club Heidelberg: Science of Music - Science Notes Am 22. Januar richtet Science Notes in Heidelberg einen Abend zum Thema »Science of Music« aus – kommt vorbei!

Mehr Infos zum Event: sciencenotes.de/veranstaltun...

Science of Music: HITS-Gruppenleiter Vincent Heuveline nimmt uns morgen mit in die Welt der KI-Komposition mit seinem Vortrag "Der KI-Komponist aus den Fugen: zwischen Kreativität und Kalkül."

📍 Toniq Club | Heidelberg
🗓 22.01.2026
⏰ Einlass: 18:30 Uhr | Beginn: 19:00 Uhr
🎟 Eintritt frei

© HITS

More about the Cluster: dynaverse.astro.uni-koeln.de

Today marks the launch of the #DYNAVERSECluster 🚀 🌌

We're delighted to celebrate this milestone with our Managing Director Gesa Schönberger and Scientific Director Kai Polsterer on site at the launch event – bringing together leading minds from across institutions and disciplines.

In remembrance of Peer Bork  | EMBL EMBL and its community are deeply saddened by the death of Peer Bork, the organisation’s Interim Director General.

It is with deep sadness that we learned of the passing of Peer Bork, Interim Director General of EMBL @embl.org and a valued scientific collaborator. Our thoughts are with his family, friends, and all who had the privilege of working with him.

In remembrance of P. Bork: www.embl.org/news/embl-an...

Predicting the Ever-Changing World of Protein Dynamics - HITS In July 2025, a team of researchers from HITS and the Max Planck Institute for Polymer Research (MPIP) developed a model ...

HITS and the Max Planck Institute for Polymer Research’s #BBFlow predicts protein dynamics from backbone geometry alone, generating realistic ensembles up to 40× faster than previous models.

Read more about it here: www.h-its.org/2026/01/15/p...

Capire se sappiamo prevedere i terremoti è difficile L’Italia è uno dei pochi paesi al mondo ad aver sviluppato un sistema per la previsione probabilistica dei terremoti. Si chiama Operational Earthquake Forecasting-Italy (OEF-Italy) e viene gestito dal...

Can we predict earthquakes?

Not exactly – but short-term probabilistic forecasts are possible. A new study, including work by HITS group leader Tilmann Gneiting, uses advanced statistical methods to evaluate these forecasting models.

🔗 Read more in Scienza in Rete: ow.ly/3f5x50XW0Yl

Capire se sappiamo prevedere i terremoti è difficile L’Italia è uno dei pochi paesi al mondo ad aver sviluppato un sistema per la previsione probabilistica dei terremoti. Si chiama Operational Earthquake Forecasting-Italy (OEF-Italy) e viene gestito dal...

Can we predict earthquakes?

Not exactly – but short-term probabilistic forecasts are possible. A new study, including work by HITS group leader Tilmann Gneiting, uses advanced statistical methods to evaluate these forecasting models.

🔗 Read more in Scienza in Rete: ow.ly/3f5x50XW0Yl

January’s snow signals a new beginning, a fresh start to the year. Dive into the first of twelve pages in our 2026 calendar and let the accompanying sound of crunching snow remind you that the year is yours to shape, one step at a time. 📅❄️

Voiceover: Jackson Ryan – HITS Journalist in Residence 2025

Season's Greetings - HITS With the festive season upon us, it has become the habit at this time of year that we look back and ...

www.h-its.org/2025/12/15/s...

YouTube video by TheHITSters HITS Season’s Greetings 2025

With support from the @klaus-tschira-stiftung.de, this year’s donations went to Bahnhofsmission Heidelberg and the Children’s Hospice Sterntaler Mannheim, supporting vital local services.

www.youtube.com/watch?v=LqRT...

✨ Season’s Greetings from HITS! ✨

As 2025 comes to a close, we reflect on a year of exciting research and collaboration.

Wishing everyone a peaceful holiday season and a happy, healthy New Year! ❄️🎄

📢 We’re Hiring at HITS!

Head of IT Services – Lead IT support, manage a dynamic team, and drive service excellence.
🔗 ow.ly/Ejxr50XKKFR

Software Developer – Build software for scientific research with our SDBV team in a hybrid setup.
🔗 ow.ly/eZi250XKKET

Apply now!

Photo © wocintechchat/Unsplash

Permanent Research Group Leader Position, Crete, Greece: Interested to assume long-term responsibilities for the Biodiversity Computing Group www.biocomp.gr I have set up in Crete? Apply now via apella.minedu.gov.gr/en/node/5998 (PDF also in English) - for questions email to stamatak@ics.forth.gr

The BDBDB6 workshop kicks off soon! 🎉

Participants from California, Germany, the UK, France, Finland, Shanghai, Malaysia, Brazil, Poland, Ireland & more are joining us online – proof that time zones can’t stop great science. 🌍💡

Our hosts can’t wait to see you there! 👋💻
🔗 bdbdb6.h-its.org

📬 Our last HITS-Newsletter for 2025 is out! 🎉

Dive into year-end highlights – from inspiring collaborations at the Heidelberg Laureate Forum to breakthroughs in ML-driven protein design and an interview with our former Journalist in Residence.

👉 www.h-its.org/2025/12/10/i...

Photos © HITS

YouTube video by TheHITSters Celebrating 30 Years of KTS & 15 Years of HITS!

🎉 Happy 30th anniversary to the Klaus Tschira Foundation @klaus-tschira-stiftung.de! Celebrating three decades of advancing science and connecting it with society. HITS is proud to celebrate this remarkable milestone together. 🎉

www.youtube.com/shorts/pW9tu...

Experience HITS like never before! Our 2026 calendar brings an aural journey through the year. Each month features a soundscape and a text read by Jackson Ryan, our 2025 Journalist in Residence – just scan the QR code and listen as HITS changes with the seasons. 🌿🔊

Photo © HITS

@wcsj2025.bsky.social

Today, our Head of Communications, Peter Saueressig
(@petersaueressig.bsky.social) spoke on a panel at #WCSJ2025 about the HITS Journalist in Residence (JIR) program.

We shared our experience, learned from others, and were glad to see five HITS JIR alumni at the conference.

Photos © Jackson Ryan

YouTube video by TheHITSters HITS-SIMPLAIX Colloquium: Rommie Amaro on Computational Microscopy for In Situ Molecular Dynamics

Ever wondered what microscopic passengers you send out when you talk or sing? 🗣️💨

Rommie Amaro showed how viruses and more hitch a ride and how data-centric simulations give us atomic-scale views of these tiny travelers.

Ready to zoom in? Watch now on YouTube: www.youtube.com/watch?v=96KH...

I am happy to present the @hitsters.bsky.social Journalist in Residence program today afternoon, 2 pm, Ruby Auditorium, at the @wcsj2025.bsky.social