BioExcel / EuroCC workshop on Biomolecular Simulations: Baltic Edition

01 About the Workshop

Our fifth Ambassador Program workshop will take place on 8–9 September at the Biotechnology Center and Faculty of Automatic Control, Electronics & Computer Science of the Silesian University of Technology in Gliwice, Poland. This workshop is intended for PhD students and post-docs. It focuses on the BioExcel core codes: GROMACS, PMX and BioBB.

Date: 8-9.09.2026

Venue: Gliwice, Poland

Open to PhD students and post-doctoral researchers affiliated with EuroHPC Joint Undertaking member institutions. Applicants from Poland and Baltic countries are given priority. Maximum 40 participants.

02 Topics

- Advanced MD simulations including enhanced sampling methods
- Free energy calculations

03 Preliminary Programme

Molecular Dynamics pre-workshop with Alessandra Villa will take place before the conference 28.08.2026 (online). Link will be provided two weeks before event.

Day 1 · September 8

12:00–13:00

Registration of participants

13:00–13:30
Welcome
Artur Góra & Damian Borys

13:30–13:45
Pre-workshop wrap-up

13:45–14:45
Free energy (lecture)
Bert de Groot

14:45–15:30

Lunch

15:30–17:30
PMX (hands-on)
Bert de Groot

18:00–19:30

Dinner

19:30–21:00
Poster session

Day 2 · September 9

09:00–10:00
BioBB - basic (lecture)
Adam Hospital

10:00–12:00
BioBB - basic (hands-on)
Adam Hospital

12:00–12:45

Lunch

12:45–13:45
GROMACS – Enhanced Sampling (lecture)
Cathrine Bergh

13:45–14:15

Coffee break

14:15–16:15
GROMACS – Enhanced Sampling with AWH (hands-on)
Cathrine Bergh

16:15–16:30
Closing remarks

04 How to Apply

Applications are open to PhD students and post-doctoral researchers affiliated with EuroHPC Joint Undertaking member institutions. Please submit the following documents via the registration form:

CV – maximum 2 pages
Motivation Letter – reason for attendance and research relevance
Research interests outline – maximum half a page
Poster abstract

Pre-requirements: Due to the advanced character of the course, all applicants are expected to have completed basic MD simulation courses prior to attendance.

05 Registration

Registration fee

€90

Opens

15 May 2025

Deadline

30 June 2026

Capacity

40 places

The fee covers lunches, coffee breaks and dinner. Accepted applicants will be notified by e-mail around 10 July.

06 Speakers & Trainers

Alessandra Villa

Introduction to MD

Alessandra Villa

Pre-workshop Introduction to MD

Alessandra is working at KCSC - KTH center for scientific computing, with focus on user-driven training and development of GROMACS software package and a member of the Molecular Biophysics Stockholm. She coordinates European Center of Excellence BioExcel and PI of GANANA project, Europe-India Partnership for Scientific High-Performance Computing.

Bert de Groot

PMX

Bert de Groot

PMX

Bio

Adam Hospital

BioBB

Adam Hospital

BioBB (basic)

Adam Hospital is a Postdoctoral fellow at the Molecular Modeling and Bioinformatics Unit (MMB) – Institute for Research in Biomedicine in Barcelona (IRB-Barcelona) and research software engineer for the Spanish National Institute of Bioinformatics (INB, ELIXIR-ES). He has been involved in scientific projects at IRB and at the Barcelona Supercomputing Center (BSC), and he is currently leading the workflows team in the BioExcel CoE.

Cathrine Bergh

GROMACS

Cathrine Bergh

GROMACS – Enhanced Sampling

Bio

07 Travel & Accommodation

From Katowice Airport to Gliwice: The easiest way is by direct bus or train. Buses run regularly between the airport and Gliwice; trains are also available from the nearby "Pyrzowice Airport" station.

From Kraków Airport to Gliwice: The easiest public-transport option from Kraków Airport to Gliwice is direct coach connection. FlixBus lists direct Kraków Airport – Gliwice services. Neobus also drive directly from Kraków Airport to Gliwice. Trains are also available (train station directly next to terminal.

At the venue: After arriving in Gliwice, the conference venue can be reached by taxi or local public transport.

Accommodation: We recommend staying in Gliwice city centre, near the railway station, or close to the Silesian University of Technology campus.

More detailed transport and accommodation information is available in the Attachments section below.

08 Scientific Committee

Gerrit Groenhof

Gerrit Groenhof obtained his PhD in biophysical chemistry from University of Groningen. After postdoctoral research at the Department of Theoretical and Computational Biophysics at the Max Planck Institute for Biophysical Chemistry, where he became a group leader in 2009, he moved to University of Jyväskylä in 2012 and became professor in 2017. His research combines method development and molecular simulations to understand chemical dynamics in complex biological and optical environments, with a particular interest in how light and matter interact at the molecular scale.

Raitis Bobrovs

Raitis Bobrovs obtained his PhD in chemistry from the University of Latvia and continued as a postdoc at the Latvian Institute of Organic Synthesis. He is currently a senior researcher and group leader at the Latvian Institute of Organic Synthesis. His work is primarily centred on medicinal chemistry and computational structure-based drug design, with a specific focus on developing inhibitors for antimalarial, antibacterial and cancer targets.

Artur Góra

Artur Góra is a professor at Silesian University of Technology in Gliwice, Poland and head of the Tunneling Group. His recent works are focused on protein engineering, polymer biodegradation, inhibitors and drug design and software development facilitating molecular dynamic simulations results analysis and interpretation (AQUA-DUCT). He is also involved in projects applying nature based solutions in health and environmental protection sectors.