Hünfeld 2024: Workshop on Computer Simulation and Theory of Macromolecules
April 19-20, 2024
Thank you all for your contribution to this year’s workshop! See you all back again in 2025!
Program of the Hünfeld Workshop 2024 as PDF (as of April 5, 2024)
Location and travel information
Friday, April 19, 2024 Times given in Central European Summer Time (UTC+2) |
|
|---|---|
| 11:00 – 13:00 |
Arrival, registration and lunch |
| 13:00 – 13:05 |
Welcome |
| Chair | Ilja Solov’yov |
| 13:05 – 13:30 |
Rita Ann Roessner (University of Montpellier, France)
Exploring the Conformational Landscape of a Class A G Protein-Coupled Receptor with Biased Molecular Dynamics Simulations and Markov State Modeling |
|
13:30 – 13:55
online |
Saha Satvati (Instituto Italiano di Tecnologia, Genoa, Italy)
Molecular Dynamics Simulations of Bacterial Membrane Interaction with Double and Tetra Branched Antimicrobial Peptides |
| 13:55 – 14:20 |
Katharina Spies (Karlsruhe Institute of Technology, Germany)
Proton Coupled Electron Transfer in Biomimetic Peptides |
| 14:20 – 14:45 |
Daniel Szöllösi (Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany)
Simulation of Ion Mobility Spectrometry Experiments |
| 14:45 – 15:10 |
Saumyak Mukherjee (Ruhr University Bochum, Germany)
Microscopic Dynamics of an Intrinsically Disordered Protein in a Condensate |
| 15:10 – 15:25 |
Coffee break |
| Chair | Sara Gabrielli |
| 15:25 – 15:50 |
Sanjoy Paul (Max Planck Institute of Biophysics, Frankfurt, Germany)
Delineating the Shape of COPII Coated Membrane Bud |
| 15:50 – 16:15 |
Arya Changiarath Sivadasan (Johannes Gutenberg University, Mainz, Germany)
Condensate Coexistence in Gene Transcription: Molecular Dynamics Insights |
| 16:15 – 16:40 |
Aleksandr Zlobin (Leipzig University, Germany)
Charges and Boundary Terms: Easy Ways to Spoil Your QM/MM(MD) Results |
| 16:40 – 17:05 |
Isabell Louise Grothaus (University of Bremen, Germany)
The Third Dimension of the Sugar Code under the Computational Microscope |
| 17:05 – 17:30 |
Marius Trollmann (Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany)
One Ring to Rule Them All: Lugdunin’s Disruptive Effects |
| 17:30 – 17:55 |
Patrick Quoika (Technical University of Munich, Germany)
Evaporation Behavior of Common Water Models in Molecular Dynamics Simulations |
| 18:00 – 19:00 |
Dinner |
| 19:30 –20:30 |
Poster Presentations: odd numbers/ Beer |
| 20:30 – 21:30 |
Poster Presentations: even numbers/ Beer |
Saturday, April 20, 2024 Times given in Central European Summer Time (UTC+2) |
|
|---|---|
| 8:00 – 8:50 |
Breakfast |
| Chair | Helmut Grubmüller |
| 8:55 – 9:35 |
Invited Speaker: Pavel Jungwirth (IOCB Prague, Czech Republic)
Charge Scaling Force Fields for Biomolecular Simulations: Do Free Lunches Exist? |
| Chair | Katharina Scherer |
| 9:35 – 10:00 |
Steffen Schultze (Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany)
Bayesian Electron Density Determination from Single-Molecule X-ray Scattering |
| 10:00 – 10:25 |
Leif Seute (Heidelberg Institute for Theoretical Studies, Germany)
Learning a State of the Art MM Force Field |
| 10:25 – 10:45 |
Coffee break |
| Chair | Lars Schäfer |
| 10:45 – 11:10 |
Sudarshan Behera (Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany)
Understanding Errors in Relative Binding Free Energy Calculations |
| 11:10 – 11:35 |
Alejandro Martínez-León (Saarland University, Saarbrücken, Germany)
Absolute Binding Free Energy Calculations: A Systematic Force Field Comparison by a Newly Designed Computational Pipeline |
| 11:35 – 12:00 |
Ahmed Ali (University of Freiburg, Germany)
Allosteric Communication in PDZ3 Studied by Nonequilibrium Simulations and Markov State Model |
| 12:00 - 13:00 |
Lunch |
| Chair | Kateryna Lohachova |
| 13:00 – 13:25 |
Mislav Brajković (Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany)
Investigation of Effect of Loop Motion on the Residence Time of Histamine-1-Receptor (H1R) Antagonists by τRAMD |
| 13:25 – 13:50 |
Chenggong Hui (Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany)
Effects of Charge Scaling on Potassium Channel Simulations, Conductance, Ion Occupancy, Voltage Response, and Selectivity |
| 13:50 – 14:15 |
Lisa Sophie Kersten (Heinrich Heine University, Düsseldorf, Germany)
Atomistic Mechanism of Copper Transfer to Plant Receptor ETR and Structural Receptor Dynamics after Binding of Ethylene and 1-Methylcyclopropene |
| 14:15 – 14:40 |
Jonathan Hungerland (Carl von Ossietzky University, Oldenburg, Germany)
Introducing the Automated Ligand Searcher |
| 14:40 – 15:05 |
Sara Gabrielli (Max Planck Institute for Multidisciplinary Sciences, Göttingen, Germany)
Rest Assured: Programmed Translational Stalling Studied by Means of MD Simulations |
| 15:05 – 15:20 |
Coffee break |
| Chair | Rainer Böckmann |
| 15:20 – 15:45 |
Chetan Poojari (Saarland University, Saarbrücken, Germany)
Molecular Mechanisms Unveiling Virus-Host Interactions Steering Membrane Fusion |
| 15:45 – 16:10 |
Yanna Gautier (CNRS, Paris, France)
High-Pressure Response of the Coupled Dynamics of Lipids and Membrane Proteins |
| 16:10 – 16:35 |
Beatrice Caviglia (Université de Paris Cité, University of Perugia, Paris, France)
Investigation on the Protein Dynamics at Extreme Temperatures |
| 16:35 – 17:00 |
Gustavo Enrique Olivos Ramirez (Institute of Fundamental Technological Research, Polish
Academy of Sciences, Warsaw, Poland) Accessing the Conformational Space of Viral Protein Models by GōMartini 3 Approach |
| 17:00 – 17:25 |
Balázs Fábián (Max Planck Institute for Biophysics, Frankfurt am Main, Germany)
Molecular Modeling of the SARS-CoV-2 Nucleocapsid Protein Using Martini |
| 17:30 – 17:55 |
Poster prize, final remarks |
| 18:00 |
Departure |
Dear biophysics friends,
Also in 2024 we will organize our 'Computer Simulation and Theory of Macromolecules' workshop to discuss recent advances in theory and application of biomolecular simulations. As usual, our aim is 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 19-20, 2024!
As invited speaker during the 2024 workshop, we gladly announce our colleague and friend Pavel Jungwirth, Professor at the Charles University in Prague, and Chair of the Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences. He will give us insights into his field of expertise with the talk "How can cell penetrating peptides enter via membrane fusion?"
As is tradition, the meeting will be held in the Hünfeld Monastery right in the center of Germany. We will offer a poster session on-site on Friday evening. 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 for a limited number of posters, and will provide a virtual poster gallery including posters from virtual and on-site participants.
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