Meeting Gleanings
The organizers want to thank everyone who helped to make the 36th Molecular Modelling Workshop 2024 an interesting and inspiring meeting!
The workshop book of abstracts is available for download:
Book of abstracts (~34 MB, PDF)
The winners of the Lecture Awards are:
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1st: L16- Michael Strobl (TU Dortmund)
Tautomerization prediction as a testbed for theory-based experimental uncertainty analysis -
2nd: L20 - Marina Günthert (FAU Erlangen-Nürnberg)
ML prediction of photoluminescence from high-throughput density functional theory ground state properties on the example of Cs2AgxNa1-xBiyIn1-yCl6 -
3rd: L07 - Lara Žiberna (Université de Montpellier)
Understanding interface formation an extractant distribution at the liquid-liquid interface
The winners of the Poster Awards are:
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P08: Christian Chodun (TU Dortmund)
EC-RISM/MPNN-based hydration free energy models with application to tautomer equilibriaP03: Emma Armstrong (University of Sheffield)
Water Ordering at Aquaeous CaCO3 Interfaces and the Interfacial Entropy of Formation
General impressions
Thanks to Senta Volkenandt for all photos!
Workshop Announcement
The 36th Molecular Modeling Workshop 2024, taking place in Erlangen from March 4th to 6th, 2024, offers an ideal platform for researchers, postdocs, and PhD students to showcase their findings to the molecular modeling community. This event enables young scientists to connect with peers from academia and industry, discuss their research, and receive valuable input from experienced researchers. Presentations of early-stage and ongoing research projects are highly encouraged.
The organizing committee invites poster or lecture submissions in English, covering all fields of molecular modeling, such as physical sciences, material sciences, and life sciences including computational biology, chemistry, and cheminformatics. The workshop is designed for everyone, from those looking to improve their presentation skills to those seeking networking opportunities in a casual, friendly atmosphere.
Dr. Denis Schmidt (Boehringer Ingelheim) oversees the scientific content for the upcoming event.
The conference fee is set at 100 Euros, with a discounted rate of 50 Euros for (PhD) students. For in-person attendees, only cash payments are accepted at the registration desk. Online participation via ZOOM is also available, with the option to select this during registration. Questions for presenters can be submitted through the ZOOM chat function (no direct audio feedback). Online participants will receive a 50% discount on the conference fee, payable via bank transfer. Registration (closed) for the workshop includes an annual membership for the MGMS-DS e.V., unless you choose to opt-out.
Please note: We cannot provide you with an invoice because MGMS-DS e.V. is a tax-exempt, registered charity organization in Germany. However, you will receive an "Attendance Certificate and Receipt".
Updates to this webpage will be made shortly. For any questions or inquiries, please feel free to reach out to the organizers: mmws@mgms-ds.de.
The workshop book of abstracts is available for download in pdf-format (~34MB).
Quicklinks:
- Plenary lectures
- Satellite Event
- Oral and poster presentations
- Submission deadlines
- Awards
- Conference Location
- Accommodation
- Wi-Fi Access
- General meeting of the MGMS-DS e.V.
- Pre-Conference workshop: ProteinPlus - Supporting Structure-Based Design on the Web
- Post-Conference workshop: A Schrödinger Workshop: A beginners’ guide to Structure Based Design
- Miscellaneous
Plenary lectures
| Matthias DeGroote Boehringer Ingelheim B.V. A perspective on Drug-Design with quantum computers |
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| Sereina Riniker ETH Zürich Efficient free-energy calculations with a multi-state method |
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| Val Gillet University Sheffield Reaction-based De Novo Design |
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| Dr. Andreas W. Götz San Diego Supercomputer Center GPU accelerated QM/MM molecular dynamics simulations of biomolecular systems |
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Satellite Event
We are pleased to announce that there will be an additional Satellite Event von Monday, March 4th!
Prof. Alexandre Tkatchenko will talk about "Towards Quantum Force Fields Using Quantum Charged Oscillators" at the Hörsaal of the Chemikum.
There is no need for registration and there are no additional fees. Just drop by if you are interested!
| Prof. Alexandre Tkatchenko University of Luxemburg Towards Quantum Force Fields Using Quantum Charged Oscillators |
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| Monday, March 4th - 11:15 ‐ 12:10 @ Hörsaal C1, Chemikum | |
Oral and poster presentations
Several reasons have prompted us to introduce English as the official workshop language. (Oral presentations may still be given in German. However, please prepare slides in English in this case.) Oral presentations should not exceed 25 minutes (including discussion); posters should be prepared in portrait format (max. 90x140cm).
Oral and poster presentations are only possible by attending the meeting in person. Registered online participants can follow the talks via a ZOOM stream, which will be provided a few days before the event. To give online participants also the chance to have a look at the posters, we encourage all poster presenters to provide a PDF version of their complete poster. We will make the posters, additionally to the abstracts, available via the conference web pages.
The deadline for registration and submission of abstracts for oral and poster presentation is February 15th, 2024.
Only online registration is possible.
Please submit abstracts for oral and poster presentation (one page DIN A4 format) no later than February 15th 2024 by e-mail to mmws@mgms-ds.de. Please use this Word template or this OpenDocument template for abstract preparation and send it as PDF (print-ready) to mmws@mgms-ds.de.
Please be aware that your accepted abstract document will be included as-is into the book of abstracts to be provided on this website.
Awards
As in the past years, there will be two Poster Awards of 100 Euro each and three Lecture Awards for the best talks:
- 1st Winner: 500 Euro plus a speaker slot option at the Young Modellers Forum in London, organized by the MGMS-UK.
- 2nd Winner: 200 Euro
- 3rd Winner: 100 Euro
Only undergraduate, graduate and PhD research students, who agreed to our data publishing policy, qualify for the poster and lecture awards.
Conference location
All talks, coffee breaks, the poster session and the buffet dinner will take place at the
Chemikum, Nikolaus-Fiebiger-Str. 10, 91058 Erlangen!
Accommodation
Participants must organize travelling and accommodation themselves. For a list of hotels and guest houses please follow the link (Hotels, last updated December 2024!).
The rates given are only for orientation and may vary.
Wi-Fi Access
Wi-Fi access is possible by (SSID) eduroam. Please configure your Wi-Fi in advance or ask your local administrator for detailed informations about your eduroam access.
General informations about eduroam:
General meeting of the MGMS-DS e.V.
The general meeting of the German Section of MGMS (MGMS-DS e.V.) will be held during the workshop. Note that you may easily join the MGMS-DS for one year and thus be allowed to attend the general meeting when you pay the registration fee at our conference site.
Pre-Conference workshop: ProteinsPlus – Supporting Structure-Based Design on the Web
The ProteinsPlus web server (https://proteins.plus) supported by de.NBI (https://www.denbi.de) offers molecular modeling support in different areas of structure-based design. It is free for academic use. With access to all publicly available experimental and predicted structure models from the PDB and the AlphaFold Database, respectively, and an upload function, it offers on-the-fly access to various analyses and computations with numerous tools. In this pre-conference workshop, we will introduce features of the ProteinsPlus web server that enable the analysis of protein structures and protein-ligand interactions. The workshop will be split into two sessions with an explanation and hands-on task per session.
Any structure modeling relies on high-quality structures and knowledge of specific features of the protein of interest. Therefore, we will focus on in-depth analysis of proteins and binding sites. We will predict their protonation and tautomeric states (Protoss), check the validity of structure models solved by X-ray crystallography (EDIA), explore their flexibility (SIENA), and assess the impact of single-residue mutations on the structure (MicroMiner) in the first session.
In the second part of the workshop, we will focus on the analysis of interactions between proteins and small molecules. To this end, we will first use PoseEdit to generate tailor-made 2D interaction diagrams and fine-tune the illustration with a comprehensive set of utilities within this tool. Finally, we will illustrate how GeoMine can be employed to search for specific interaction patterns in known ligand-occupied binding sites in the PDB.
This workshop will take place directly before the MMWS2024 on Monday, 04 March 2024 from 10:00 to 12:00 at the Chemikum, Nikolaus-Fiebiger-Straße 10, 91058 Erlangen.
Post-Conference workshop: A Schrödinger Workshop: A beginners’ guide to Structure Based Design
If you are interested in learning to navigate the Maestro interface and how to perform design and docking of small molecules, then we will focus on these topics in a 2 hour hands-on workshop designed for beginners to the Schrödinger software.
The main Maestro interface houses all the tools that are required to bring in your starting small molecules and protein system, so that they may be prepared correctly. We will discuss approaches for understanding more about the binding site and its features which will help us think about how a ligand might interact with it. We will explore ligand design in a more automated fashion using the Ligand Designer GUI which facilitates on-the-fly ideation through ‘build and dock’ workflows. Through the use of embedded libraries of building-blocks, users can modify their initial idea in many intuitive ways: from attachment points on the bound ligand; the free and viable space in the binding site; through to picking specific residues in the protein or specific waters in the binding cavity to guide the design process.
More Information and preparation: Schrödinger Workshop information (PDF)
This workshop will take place directly after the MMWS2024 on Wednesday, 06 March 2024 from 14:00 to 16:00 at the Chemikum, Nikolaus-Fiebiger-Straße 10, 91058 Erlangen.
Miscellaneous
For further information, and a list of abstracts already received, please visit this workshop website from time to time. Please address additional questions regarding the organization of the workshop to mmws@mgms-ds.de.
We are looking forward to meeting you in Erlangen!
The MMWS 2024 Team