Course at EMBL-EBI
CCPBioSim workshop: structural bioinformatics resources and tools for molecular dynamics simulations
This introductory workshop will provide hands-on training on protein and structural bioinformatics resources in the context of molecular dynamics, biomolecular modelling, and simulations. The workshop is sponsored by the Collaborative Computational Project for Biomolecular Simulation (CCPBioSim).
Participants will gain knowledge and skills for searching, selecting, and assessing publicly available protein biodata for use in downstream methods relating to biomolecular modelling and molecular dynamics simulations. The workshop will begin with an introduction to basic concepts in genomics and associated resources, then to protein resources, their uses and limitations, and validation of both experimentally and predicted protein structures.
Finally, the workshop will cover variant effect prediction and offer participants hands-on group projects to bring together the previous days’ training with highly-experienced mentors. During this time, participants will work with simulated datasets to answer small research questions, then present findings thereafter. Participants will also get the chance to network with one another, trainers, and workshop organisers.
Who is this course for?
This workshop is suitable for scientists in any sector performing or using biomolecular modelling, molecular dynamics and/or simulation in their work.
You may be regularly using biodata from various databases but unsure about its quality, how to validate its quality, or know its limitations.
You may have knowledge gaps in biological concepts such as alternative splicing and nuances of genomics, and how this could affect protein sequence, structure and other downstream biological and modelling processes.
You may be new to biomolecular modelling and/or simulation and wish to obtain knowledge and skills around the use of biodata in your work.
Your work can be bioinformatics, computational, wet-lab, or a mix. Experience in basic bioinformatics is not required but may be useful.
Membership of the CCPBioSim community is desirable but not essential to participate. The intended audience for this workshop is broad and you are encouraged to read through the description, learning outcomes and course content to ensure you will benefit. Applications are welcome across the world and please note you do not have to fulfil all the criteria in order to apply for this workshop.
What will I learn?
Learning outcomes
After the workshop you should be able to:
- Browse and search EMBL-EBI nucleotide, protein, and structure databases
- Validate experimentally determined and predicted protein structures
- Predict the effects of variants on protein structure and function
- Apply training to small research questions in groups and present findings
Course content
During this workshop you will learn about:
- EMBL-EBI nucleotide resources such as: Ensembl, EVA, and ENA
- EMBL-EBI protein structure resources such as: UniProt, PDBe-KB, and the AlphaFold Database
- Variant effect prediction tools such as VEP
Trainers
Piv Gopalasingam
EMBL-EBI
Programme
All times in the programme are listed in BST.
Please note the programme is subject to minor changes.
Please find a summary of each day below.
- Day 1 – Introduction to concepts in molecular biology and genomics, genomics, and nucleotide resources (Ensembl, EVA).
- Day 2 – Protein sequences (UniProt), experimental structures (PDBe-KB, PDBe), AI-predicted structures (AFDB), and structure validation and assessment
- Day 3 – Variant effect prediction tools and resources (Ensembl VEP, ProtVar) and group projects
- Day 4 – Group projects and workshop wrap-up
Time Topic Trainers Day one – Tuesday 19 September 2023 12:30 – 13:00 Registration with light refreshments 13:00 – 13:30 Course introduction Piv Gopalasingam and organisers 13:30 – 14:00 Icebreaker activity Piv Gopalasingam 14:00 – 15:00 Keynote lecture Franca Fraternali 15:00 – 15:30 Break 15:30 – 16:00 Introduction to genes Aleena Mushtaq 16:00 – 17:00 ProtVar for functional prediction of variants James Stephenson 17:00 – 18:00 Genomics resources for simulators Aleena Mushtaq, Timothee Cezard, Dona Shaju 18:00 End of day — shuttle bus to Cambridge train station Day two – Wednesday 20 September 2023 08:30 Shuttle bus from Cambridge train station 09:30 – 10:30 Protein sequences — UniProt Elena Speretta 10:30 – 11:00 Break 11:00 – 12:00 PDB data, validation and visualisation David Armstrong 12:00 – 13:00 PDBe-KB – analysis of PDB structures David Armstrong 13:00 – 13:05 Group photo All 13:05 – 14:00 Lunch 14:00 – 15:00 AlphaFold Database and predicted structure validation Paulyna Magaña 15:00 – 16:00 ColabFold Paulyna Magaña 16:00 – 17:00 Variant mapping tools and databases Timir Weston 17:00 – 18:00 Poster session and nibbles All attendees 18:00 End of day — shuttle bus to Cambridge train station Day three – Thursday 21 September 2023 08:00 Shuttle bus from Cambridge train station 09:00 – 10:30 Variant effect prediction (Ensembl VEP) Aleena Mushtaq 10:30 – 11:00 Break 11:00 – 12:00 Introduction to Molecular Dynamics Simulation Franca Fraternali 12:00 – 13:00 Practical MD: The Giant Sarcomeric Protein Titin Timir Weston 13:00 – 14:00 Lunch 14:00 – 16:00 MD on Titin domains Franca Fraternali and team 16:00 – 16:30 Break 16:30 – 18:30 MD on Titin domains Franca Fraternali and team 18:30 End of day — dinner on campus, followed by shuttle bus to Cambridge train station Day four– Friday 22 September 2023 08:00 Shuttle bus from Cambridge train station 09:00 – 10:30 Trajectory Analysis for MD Simulation and start of workshop group project Oriol Gracia I Carmona 10:30 – 11:00 Break 11:00 – 12:30 Group projects continued Franca Fraternali and team 12:30 – 13:30 Lunch 13:30 – 14:30 Group projects wrap-up Franca Fraternali and team 14:30 – 15:00 Workshop wrap-up and feedback Piv Gopalasingam and organisers 15:00 Workshop end — shuttle bus to Cambridge train station
Please read our support page before starting your application, noting that in this case, a letter of support is not required. In order to be considered for a place on this workshop, you must do the following:
- Complete the online application form.
- Ensure you add relevant information to the ‘submission details’ section where you are asked to provide information on your:
- pre-requisite skills and knowledge
- current work and workshop expectations
- data availability
Please submit all documents during the application process by 09:00 BST on Monday 14 August 2023. Items marked * in the application are mandatory. Incomplete registrations will not be processed.
All applicants will be informed of the status of their application (successful, waiting list, unsuccessful) by Friday 18 August 2023. If you have any questions regarding the application process please contact Jane Reynolds.
The registration fee of £50.00 includes:
- Catering as detailed on the workshop programme
- Daily shuttle service to and from Cambridge railway station and Wellcome Genome Campus
- Bespoke workshop handbook with links to all workshop materials
- Use of a computer in the EMBL-EBI training suite throughout the workshop
Catering
The workshop includes catering as detailed on the programme tab. Successful applicants will be asked for any dietary requirements and allergies upon registration.
Posters
All participants are expected to present a poster that will be displayed during the workshop outside the training room. Successful applicants will be asked to submit their poster upon registration. We will print these for you and have them available when you arrive on site.
All posters should:
• be A2 in size – 420mm x 594 mm
• be in a portrait orientation
• include your photograph and contact information
We expect the posters to act as a talking point between you, other participants and the trainers on the workshop. The posters will be displayed throughout the week so people can view them during breaks and lunch. They should give the reader an idea of the work you are engaged in, what you are planning to do next, and anything of interest that might be useful for sharing with the gathered participants.
EMBL-EBI
Programme
All times in the programme are listed in BST.
Please note the programme is subject to minor changes.
Please find a summary of each day below.
- Day 1 – Introduction to concepts in molecular biology and genomics, genomics, and nucleotide resources (Ensembl, EVA).
- Day 2 – Protein sequences (UniProt), experimental structures (PDBe-KB, PDBe), AI-predicted structures (AFDB), and structure validation and assessment
- Day 3 – Variant effect prediction tools and resources (Ensembl VEP, ProtVar) and group projects
- Day 4 – Group projects and workshop wrap-up
| Time | Topic | Trainers |
| Day one – Tuesday 19 September 2023 | ||
| 12:30 – 13:00 | Registration with light refreshments | |
| 13:00 – 13:30 | Course introduction | Piv Gopalasingam and organisers |
| 13:30 – 14:00 | Icebreaker activity | Piv Gopalasingam |
| 14:00 – 15:00 | Keynote lecture | Franca Fraternali |
| 15:00 – 15:30 | Break | |
| 15:30 – 16:00 | Introduction to genes | Aleena Mushtaq |
| 16:00 – 17:00 | ProtVar for functional prediction of variants | James Stephenson |
| 17:00 – 18:00 | Genomics resources for simulators | Aleena Mushtaq, Timothee Cezard, Dona Shaju |
| 18:00 | End of day — shuttle bus to Cambridge train station | |
| Day two – Wednesday 20 September 2023 | ||
| 08:30 | Shuttle bus from Cambridge train station | |
| 09:30 – 10:30 | Protein sequences — UniProt | Elena Speretta |
| 10:30 – 11:00 | Break | |
| 11:00 – 12:00 | PDB data, validation and visualisation | David Armstrong |
| 12:00 – 13:00 | PDBe-KB – analysis of PDB structures | David Armstrong |
| 13:00 – 13:05 | Group photo | All |
| 13:05 – 14:00 | Lunch | |
| 14:00 – 15:00 | AlphaFold Database and predicted structure validation | Paulyna Magaña |
| 15:00 – 16:00 | ColabFold | Paulyna Magaña |
| 16:00 – 17:00 | Variant mapping tools and databases | Timir Weston |
| 17:00 – 18:00 | Poster session and nibbles | All attendees |
| 18:00 | End of day — shuttle bus to Cambridge train station | |
| Day three – Thursday 21 September 2023 | ||
| 08:00 | Shuttle bus from Cambridge train station | |
| 09:00 – 10:30 | Variant effect prediction (Ensembl VEP) | Aleena Mushtaq |
| 10:30 – 11:00 | Break | |
| 11:00 – 12:00 | Introduction to Molecular Dynamics Simulation | Franca Fraternali |
| 12:00 – 13:00 | Practical MD: The Giant Sarcomeric Protein Titin | Timir Weston |
| 13:00 – 14:00 | Lunch | |
| 14:00 – 16:00 | MD on Titin domains | Franca Fraternali and team |
| 16:00 – 16:30 | Break | |
| 16:30 – 18:30 | MD on Titin domains | Franca Fraternali and team |
| 18:30 | End of day — dinner on campus, followed by shuttle bus to Cambridge train station | |
| Day four– Friday 22 September 2023 | ||
| 08:00 | Shuttle bus from Cambridge train station | |
| 09:00 – 10:30 | Trajectory Analysis for MD Simulation and start of workshop group project | Oriol Gracia I Carmona |
| 10:30 – 11:00 | Break | |
| 11:00 – 12:30 | Group projects continued | Franca Fraternali and team |
| 12:30 – 13:30 | Lunch | |
| 13:30 – 14:30 | Group projects wrap-up | Franca Fraternali and team |
| 14:30 – 15:00 | Workshop wrap-up and feedback | Piv Gopalasingam and organisers |
| 15:00 | Workshop end — shuttle bus to Cambridge train station | |
Please read our support page before starting your application, noting that in this case, a letter of support is not required. In order to be considered for a place on this workshop, you must do the following:
- Complete the online application form.
- Ensure you add relevant information to the ‘submission details’ section where you are asked to provide information on your:
- pre-requisite skills and knowledge
- current work and workshop expectations
- data availability
Please submit all documents during the application process by 09:00 BST on Monday 14 August 2023. Items marked * in the application are mandatory. Incomplete registrations will not be processed.
All applicants will be informed of the status of their application (successful, waiting list, unsuccessful) by Friday 18 August 2023. If you have any questions regarding the application process please contact Jane Reynolds.
The registration fee of £50.00 includes:
- Catering as detailed on the workshop programme
- Daily shuttle service to and from Cambridge railway station and Wellcome Genome Campus
- Bespoke workshop handbook with links to all workshop materials
- Use of a computer in the EMBL-EBI training suite throughout the workshop
Catering
The workshop includes catering as detailed on the programme tab. Successful applicants will be asked for any dietary requirements and allergies upon registration.
Posters
All participants are expected to present a poster that will be displayed during the workshop outside the training room. Successful applicants will be asked to submit their poster upon registration. We will print these for you and have them available when you arrive on site.
All posters should:
• be A2 in size – 420mm x 594 mm
• be in a portrait orientation
• include your photograph and contact information
We expect the posters to act as a talking point between you, other participants and the trainers on the workshop. The posters will be displayed throughout the week so people can view them during breaks and lunch. They should give the reader an idea of the work you are engaged in, what you are planning to do next, and anything of interest that might be useful for sharing with the gathered participants.