Hünfeld 2026: Workshop on Computer Simulation and Theory of Macromolecules
April 24-25, 2026
Registration has been closed.
We are looking forward to meeting all participants at the workshop online or on-site in the Hünfeld monastery!
Friday, April 24, 2026 Times given in Central European Time (UTC+1) |
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| 11:00 – 13:00 |
Arrival, registration and lunch (starts 11:30) |
| 13:00 – 13:05 |
Opening and Welcome |
| Chair | Sara Gabrielli |
| 13:05 – 13:30 | Leonie Chatzimagas (Saarland University, Germany) A Reaction Coordinate for α-Helical Content to Enable Coupling of MD Simulations with Circular Dichroism Data |
| 13:30 – 13:55 | Valentin Gradisteanu (OneAngstrom/Constructor University, France/Germany) Understanding pKa Shifts Through Local Environment Analysis |
| 13:55 – 14:20 | Elias Wippermann (University of Regensburg, Germany) From Coordinates to Contact Patterns: Fast and Efficient Interaction Analysis of Protein Structure and Dynamics |
| 14:20 – 14:45 | Linge Li (Max Planck Institute for the Physics of Complex Systems, Germany) Tuning pH With Phase Separation and Chemical Control via Thermodynamic Programming |
| 14:45 – 15:10 | Carter Wilson (Max Planck Institute for Multidisciplinary Sciences, Germany) Probing Covalent Modifications with Computational Alchemy |
| 15:10 – 15:35 |
Coffee break |
| Chair | Milos Ivanovic |
| 15:35 – 16:00 | Maximilian Omlor (University of Leipzig, Germany) mdAnnotator: From Isolated Expert Analysis to Collaborative Shared Intelligence in MD Simulations |
| 16:00 – 16:25 | Moritz Smilde (University of Graz, Austria) Quantitative Prediction of Protein Allostery |
| 16:25 – 16:50 | Salvatore Di Marco (Scuola Internazionale Superiore di Studi Avanzati, Italy) Toward Efficient RNA Sampling: Refining Solute Tempering Protocols |
| 16:50 – 17:15 | Rakesh Das (Max Planck Institute for the Physics of Complex Systems, Germany) A Physical Mechanism of Broken DNA-End Tethering by Break-Induced DNA–Protein Co-Condensation |
| 17:15 – 17:40 | Natalia Evdokimova (Max Planck Institute for Multidisciplinary Sciences/University of Göttingen, Germany) Conformational Dynamics of Dysferlin Suggest a Mechanism for Lipid Binding |
| 17:40 – 18:05 | Madhav Samanta (J. Heyrovský Institute of Physical Chemistry, Czech Republic) Atomistic Insights into Crowder Driven Modulation of Adenylate Kinase Dynamics |
| 18:05 – 19:30 |
Dinner (starts 18:30) |
| 19:30 –20:30 |
Poster Presentations: odd numbers |
| 20:30 – 21:30 |
Poster Presentations: even numbers |
Saturday, April 25, 2026 Times given in Central European Time (UTC+1) |
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| 8:00 – 9:00 |
Breakfast |
| Chair | Helmut Grubmüller |
| 9:00 – 9:40 | Invited Speaker Florian Müller-Plathe (Technical University of Darmstadt, Germany) Coarse-graining and Dynamics |
| Chair | Bettina Keller |
| 9:40 – 10:05 | Vahid Nateghi (Max Planck Institute for Dynamics of Complex Technical Systems, Germany) Consistent Projection of Langevin Dynamics: Preserving Thermodynamics and Kinetics in Coarse-Grained Models |
| 10:05 – 10:30 | André Zeipelt (Ruhr University Bochum, Germany) Light Martini Water Accelerates Conformational Sampling of IDPs in Coarse-Grained MD Simulations |
| 10:30 – 10:55 |
Coffee break |
| Chair | Till Rudack |
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10:55 – 11:20
| Khaled MehyDine (University of Strasbourg, France) Predicting Relative Affinities with Coarse-grained Martini Simulations |
| 11:20 – 11:45 | Hana Zupan (Free University Berlin, Germany) Grid-Based Description of Molecular Association |
| 11:45 – 12:10 | Rinto Thomas (Philipps University Marburg, Germany) A Robust Residence Time Approach for Position-Dependent Diffusivity Calculations |
| 12:10 - 13:15 |
Lunch (starts at 12:30) |
| Chair | Ilia Solovyov |
| 13:15 – 13:40 | Ainara Claveras Cabezudo (Max Planck Institute of Biophysics, Germany) Lipid Highways: Mechanistic Insights into ATG2-mediated Lipid Transport |
| 13:40 – 14:05 | Miloš Ivanović (University of Zurich, Switzerland) Achieving Predictive All-Atom Simulations of Disordered Proteins and Condensates |
| 14:05 – 14:30 | David Varas Rubio (Constructor University Bremen, Germany) Multiscale Simulation of a Fucoxanthin Chlorophyll a/c Protein Complex |
| 14:30 – 14:55 | Sina Geißler (CNRS, Université Paris Cité, France) A Comparative Investigation of the Mannose Binding Interface in DC-SIGN and MRC1 Carbohydrate Recognition Domains |
| 14:55 – 15:20 | Vinicius Ávila Cabral (Heidelberg Institute for Theoretical Studies, Germany) Mobility-Driven Carbohydrate Recognition by CBM21 Directs GH15 Toward Productive Catalysis |
| 15:20 – 15:45 |
Coffee break |
| Chair | Leonie Chazimagas |
| 15:45 – 16:10 | Marius Trollmann (Friedrich-Alexander University Erlangen-Nuremberg, Germany) Decoding pH-Driven Phase Transition of Lipid Nanoparticles |
| 16:10 – 16:35 | Maksim Kalutskii (Max Planck Institute for Multidisciplinary Sciences, Germany) A Tension Dependent Grip of the DAM1-Microtubule Complex |
| Chair | Volkhard Helms |
| 16:35 – 17:15 | 25th Anniversary Speaker Jeremy Smith Hünfeld: 800 Years and 25 |
| 17:15 – 17:25 |
Poster prize, final remarks |
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Departure |
Dear biophysics friends,
Also in 2026 we will organize our 'Computer Simulation and Theory of Macromolecules' workshop in Hünfeld to discuss recent advances in theory and application of biomolecular simulations. We'll keep to our best tradition to promote and facilitate the exchange among the biomolecular theory and simulation communities of Germany and beyond..
By organizing the workshop in a hybrid format, we strive to be most inclusive also for attendees who might find travelling difficult, and hope for lively discussions and knowledge exchange both on-site and online!
We therefore cordially invite you all and in particular students and postdocs to participate in the upcoming meeting on April 24-25, 2026!
In 2026 we will celebrate our special 25th Conference Anniversary!! On this very occasion, this time we'll welcome two invited speakers! We are looking forward to the talks of Florian Müller-Plathe from Technical University Darmstadt and Jeremy Smith from Oak Ridge National Laboratory!
As always, the meeting will be held in the Hünfeld Monastery right in the center of Germany. The virtual option will allow for joining the presentations via a video conferencing tool. We will offer a poster session on-site on Friday evening.
We consider it an important feature of the workshop to offer affordable accommodations and meals to make it easier for students, graduate students, and postdocs to attend on-site. In case accommodation at the Hünfeld Monastery is already fully booked at the time of your registration, we will kindly ask you to organize your accommodation externally by yourself. Online participation is free of charge.
If you have any further questions about the workshop, please contact the workshop office and send an E-Mail to theory-workshop@mpinat.mpg.de
With our best regards,
Volkhard Helms, Helmut Grubmüller