Course outside EMBL-EBI
BioExcel summer school on biomolecular simulations 2022
The summer school will include lectures and hands-on sessions on the following topics:
- Molecular dynamics simulations
- Biomolecular docking
- Free energy calculations
- Advanced sampling methods (Metadynamics)
- BioExcel Building Blocks (BioBB)
- Quantum mechanics/molecular mechanics (QM/MM)
- Machine learning
During the hands-on computer practicals you will make use of the BioExcel flagship software and tools: e.g. GROMACS, HADDOCK, PMX, BioBB, and CP2K. The trainers, developers and/or experts in the use of the software, will provide guidance and support.
You can find more informatioan about the course on the BioExcel website: https://bioexcel.eu/events/bioexcel-summer-school-on-biomolecular-simulations-2022/
Who is this course for?
The BioExcel school is intended for primarily PhD and post-doctoral researchers using or planning to use biomolecular modeling and simulation in their everyday research. Familiarity with Linux and basic knowledge of molecular modelling software is a requirement.
What will I learn?
Learning outcomes
After this course you should be able to:
- Use a range of biomolecular modeling and simulation software (GROMACS, HADDOCK, PMX, CP2K)
- Discuss current trends and challenges in biomolecular simulation
Trainers
Adam Hospital
IRB Barcelona Alessandra Villa
KTH Royal Institute of Technology in Stockholm Alexandre Bonvin
University of Utrecht Andrea Basciu
University of Cagliari Attilio Vittorio Vargiu
University of Cagliari Dmitry Morozov
University of Jyväskylä Elisa Fadda
Maynooth University Emiliano Ippoliti
FZ Jülich Giuliano Malloci
University of Cagliari Irina Moreira
Coimbra University Vytautas Gapsys
Max Planck Institute
Programme
Note: The programme is still under development and subject to some changes
Time (CEST)
Topic
Trainer
Arrival day - Sunday 12 June 2022
19:00 - 20:00
Registrations
20:00
Dinner at hotel
Time (CEST)
Topic
Trainer
Day 1 - Monday 13 June 2022
08:30 - 9:00
Bus from the hotel to the venue
09:00 - 9:30
Course introduction
Marta Lloret Llinares
09:30 - 10:30
Molecular dynamics basics
Alessandra Villa
10:30 - 11:00
Coffee & tea break
11:00 - 11:30
Molecular dynamics basics
Alessandra Villa
11:30 - 12:30
Interoperable and reproducible biomolecular simulation workflows using BioBB - Introduction
Adam Hospital
12:30 - 13:30
Lunch
13:30 - 14:15
Flash talks
14:15 - 15:45
Tutorial - GROMACS
Alessandra Villa
15:45 - 16:15
Coffee & tea break
16:15 - 17:45
Tutorial - Interoperable and reproducible biomolecular simulation workflows using BioBB
Adam Hospital
17:45 - 18:15
Bus back to the hotel
20:00
Dinner at hotel
Time (CEST)
Topic
Trainer
Day 2 - Tuesday 14 June 2022
08:30 - 9:00
Bus from the hotel to the venue
09:00 - 10:30
Modeling molecular recognition through enhanced-sampling methods
Attilio Vittorio Vargiu
10:30 - 11:00
Coffee & tea break
11:00 - 13:00
Tutorial - EDES - Guided introduction
Attilio Vargiu, Giuliano Malloci & Andrea Basciu
13:00 - 14:00
Lunch
1114:00 - 14:30
Flash talks
14:30 - 16:00
Docking basics
Alexandre Bonvin
16:00 - 16:30
Coffee & tea break
16:30 - 18:00
Tutorial - HADDOCK
Alexandre Bonvin
18:00 - 18:30
Bus back to the hotel
19:30
Career session and dinner at hotel
Time (CEST)
Topic
Trainer
Day 3 - Wednesday 15 June 2022
08:30 - 9:00
Bus from the hotel to the venue
09:00 - 10:30
Introduction to QM/MM
Emiliano Ippoliti
10:30 - 11:00
Coffee & tea break
11:00 - 13:00
Tutorial - CP2K
Dmitry Morozov
13:00 - 14:00
Lunch
14:00 - 15:00
Poster session (even)
15:00 - 16:00
Coffee & tea break
15:30 - 16:30
Poster session (odd)
16:30 - 20:00
Excursion to Nora and Pula
20:00
Course dinner
Time (CEST)
Topic
Trainer
Day 4 - Thursday 16 June 2022
08:30 - 9:00
Bus from the hotel to the venue
09:00 - 10:30
Free energy calculations
Vytautas Gapsys
10:30 - 11:00
Coffee & tea break
11:00 - 13:00
Tutorial - PMX
Vytautas Gapsys
13:00 - 14:00
Lunch
14:00 - 15:00
Machine learning
Irina Moreira
16:00 - 16:30
Coffee & tea break
16:30 - 17:00
Career session
17:00 - 18:00
Bring your own problem
All speakers
18:00 - 18:30
Bus back to the hotel
20:00
Dinner at hotel
Time (CEST)
Format
Trainer
Day 5 - Friday 17 June 2022
08:30 - 9:00
Bus from the hotel to the venue
09:00 - 10:30
MD for oligosaccharides
Elisa Fadda
10:30 - 11:00
Coffee & tea break
11:00 - 12:00
Round table / Get answers / Final remarks and feedback
All speakers
12:00 - 13:00
Lunch
13:00
Travel to the airport
To apply you will need the following information:
- Support letter from your supervisor or a senior co-worker explaining why you should be selected for this course (in word or pdf format)
- Research Abstract (limit: 250 words – you will be able to present and discuss your research during the course)
- A text with your biography and work history (limit: 200 words)
The support letter is attached to the application as a word or pdf file. The abstract and the text with the biography and work history are introduced in text boxes in the application form.
Please complete the application process by midnight (CET) on Monday 7 March. Incomplete applications will not be considered. All applicants will be informed of the status of their application (successful, waiting list, rejected) by Tuesday 22 March. If you have any questions regarding the application process, please contact Marta Lloret Llinares.
You can find tips on how to apply on the BioExcel website: https://bioexcel.eu/events/bioexcel-summer-school-on-biomolecular-simulations-2022/
The registration fee is 475 euros. You will only be required to pay if you are selected to participate in the event.
BioExcel will be providing a limited number of fixed amount travel bursaries for this event. If you would like to be considered for a travel bursary, check the information on travel grants on the BioExcel event website and email Marta Lloret Llinares after the submission of your application.
IRB Barcelona
KTH Royal Institute of Technology in Stockholm
University of Utrecht
University of Cagliari
University of Cagliari
University of Jyväskylä
Maynooth University
FZ Jülich
University of Cagliari
Coimbra University
Max Planck Institute
Programme
Note: The programme is still under development and subject to some changes
Time (CEST) | Topic | Trainer | |
Arrival day - Sunday 12 June 2022 | |||
19:00 - 20:00 | Registrations | ||
20:00 | Dinner at hotel |
Time (CEST) | Topic | Trainer | |
Day 1 - Monday 13 June 2022 | |||
08:30 - 9:00 | Bus from the hotel to the venue | ||
09:00 - 9:30 | Course introduction | Marta Lloret Llinares | |
09:30 - 10:30 | Molecular dynamics basics | Alessandra Villa | |
10:30 - 11:00 | Coffee & tea break | ||
11:00 - 11:30 | Molecular dynamics basics | Alessandra Villa | |
11:30 - 12:30 | Interoperable and reproducible biomolecular simulation workflows using BioBB - Introduction | Adam Hospital | |
12:30 - 13:30 | Lunch | ||
13:30 - 14:15 | Flash talks | ||
14:15 - 15:45 | Tutorial - GROMACS | Alessandra Villa | |
15:45 - 16:15 | Coffee & tea break | ||
16:15 - 17:45 | Tutorial - Interoperable and reproducible biomolecular simulation workflows using BioBB | Adam Hospital | |
17:45 - 18:15 | Bus back to the hotel | ||
20:00 | Dinner at hotel |
Time (CEST) | Topic | Trainer | |
Day 2 - Tuesday 14 June 2022 | |||
08:30 - 9:00 | Bus from the hotel to the venue | ||
09:00 - 10:30 | Modeling molecular recognition through enhanced-sampling methods | Attilio Vittorio Vargiu | |
10:30 - 11:00 | Coffee & tea break | ||
11:00 - 13:00 | Tutorial - EDES - Guided introduction | Attilio Vargiu, Giuliano Malloci & Andrea Basciu | |
13:00 - 14:00 | Lunch | ||
1114:00 - 14:30 | Flash talks | ||
14:30 - 16:00 | Docking basics | Alexandre Bonvin | |
16:00 - 16:30 | Coffee & tea break | ||
16:30 - 18:00 | Tutorial - HADDOCK | Alexandre Bonvin | |
18:00 - 18:30 | Bus back to the hotel | ||
19:30 | Career session and dinner at hotel |
Time (CEST) | Topic | Trainer | |
Day 3 - Wednesday 15 June 2022 | |||
08:30 - 9:00 | Bus from the hotel to the venue | ||
09:00 - 10:30 | Introduction to QM/MM | Emiliano Ippoliti | |
10:30 - 11:00 | Coffee & tea break | ||
11:00 - 13:00 | Tutorial - CP2K | Dmitry Morozov | |
13:00 - 14:00 | Lunch | ||
14:00 - 15:00 | Poster session (even) | ||
15:00 - 16:00 | Coffee & tea break | ||
15:30 - 16:30 | Poster session (odd) | ||
16:30 - 20:00 | Excursion to Nora and Pula | ||
20:00 | Course dinner |
Time (CEST) | Topic | Trainer | |
Day 4 - Thursday 16 June 2022 | |||
08:30 - 9:00 | Bus from the hotel to the venue | ||
09:00 - 10:30 | Free energy calculations | Vytautas Gapsys | |
10:30 - 11:00 | Coffee & tea break | ||
11:00 - 13:00 | Tutorial - PMX | Vytautas Gapsys | |
13:00 - 14:00 | Lunch | ||
14:00 - 15:00 | Machine learning | Irina Moreira | |
16:00 - 16:30 | Coffee & tea break | ||
16:30 - 17:00 | Career session | ||
17:00 - 18:00 | Bring your own problem | All speakers | |
18:00 - 18:30 | Bus back to the hotel | ||
20:00 | Dinner at hotel |
Time (CEST) | Format | Trainer | |
Day 5 - Friday 17 June 2022 | |||
08:30 - 9:00 | Bus from the hotel to the venue | ||
09:00 - 10:30 | MD for oligosaccharides | Elisa Fadda | |
10:30 - 11:00 | Coffee & tea break | ||
11:00 - 12:00 | Round table / Get answers / Final remarks and feedback | All speakers | |
12:00 - 13:00 | Lunch | ||
13:00 | Travel to the airport |
To apply you will need the following information:
- Support letter from your supervisor or a senior co-worker explaining why you should be selected for this course (in word or pdf format)
- Research Abstract (limit: 250 words – you will be able to present and discuss your research during the course)
- A text with your biography and work history (limit: 200 words)
The support letter is attached to the application as a word or pdf file. The abstract and the text with the biography and work history are introduced in text boxes in the application form.
Please complete the application process by midnight (CET) on Monday 7 March. Incomplete applications will not be considered. All applicants will be informed of the status of their application (successful, waiting list, rejected) by Tuesday 22 March. If you have any questions regarding the application process, please contact Marta Lloret Llinares.
You can find tips on how to apply on the BioExcel website: https://bioexcel.eu/events/bioexcel-summer-school-on-biomolecular-simulations-2022/
The registration fee is 475 euros. You will only be required to pay if you are selected to participate in the event.
BioExcel will be providing a limited number of fixed amount travel bursaries for this event. If you would like to be considered for a travel bursary, check the information on travel grants on the BioExcel event website and email Marta Lloret Llinares after the submission of your application.