BioExcel CoE
@bioexcelcoe.bsky.social
Centre of Excellence for Computational Biomolecular Research
Pinned
Save the dates!
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference
Save the dates!
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference
November 10, 2025 at 3:21 PM
Save the dates!
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference
📢 Our Ambassador Program Adriatic Edition workshop is open for registration ➡️ bioexcel.eu/3c00
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
🗓️ 11-12 February 2026
🌍 Ljubljana, Slovenia
In collaboration with @euroccslovakia.bsky.social EuroCC Italy EuroCC Croatia
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
🗓️ 11-12 February 2026
🌍 Ljubljana, Slovenia
In collaboration with @euroccslovakia.bsky.social EuroCC Italy EuroCC Croatia
BioExcel / EuroCC workshop in Slovenia
Registration for this event is open
Our fourth Ambassador Program workshop is jointly organised and supported by our colleagues at the National Competence Centres in Slovenia, Croatia and Italy. The ...
bioexcel.eu
November 6, 2025 at 8:55 AM
📢 Our Ambassador Program Adriatic Edition workshop is open for registration ➡️ bioexcel.eu/3c00
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
🗓️ 11-12 February 2026
🌍 Ljubljana, Slovenia
In collaboration with @euroccslovakia.bsky.social EuroCC Italy EuroCC Croatia
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
🗓️ 11-12 February 2026
🌍 Ljubljana, Slovenia
In collaboration with @euroccslovakia.bsky.social EuroCC Italy EuroCC Croatia
🔥Hot off the press!
Assessing the performance of the GAFF2/ABCG2 parametrization in protein-ligand relative binding free-energy simulations using non-equilibrium alchemy.
Read to learn more ➡️ bit.ly/43aLrA9
@compbiophys.bsky.social
#molecular #simulation #drugdiscovery
Assessing the performance of the GAFF2/ABCG2 parametrization in protein-ligand relative binding free-energy simulations using non-equilibrium alchemy.
Read to learn more ➡️ bit.ly/43aLrA9
@compbiophys.bsky.social
#molecular #simulation #drugdiscovery
Evaluation of the ABCG2 Charge Model in Protein–Ligand Binding Free-Energy Calculations
Accurate binding free energy prediction is vital for drug design, motivating the assessment of new force field models. Here, we evaluate the ABCG2 charge model with nonequilibrium alchemical free-ener...
bit.ly
November 4, 2025 at 8:41 AM
🔥Hot off the press!
Assessing the performance of the GAFF2/ABCG2 parametrization in protein-ligand relative binding free-energy simulations using non-equilibrium alchemy.
Read to learn more ➡️ bit.ly/43aLrA9
@compbiophys.bsky.social
#molecular #simulation #drugdiscovery
Assessing the performance of the GAFF2/ABCG2 parametrization in protein-ligand relative binding free-energy simulations using non-equilibrium alchemy.
Read to learn more ➡️ bit.ly/43aLrA9
@compbiophys.bsky.social
#molecular #simulation #drugdiscovery
Reposted by BioExcel CoE
INTERNATIONAL SYMPOSIUM ON GRIDS & CLOUDS (ISG) 2026
15-20 March 2026, Academia Sinica, Taipei, Taiwan
CALL FOR ABSTRACT
There will also be a #HADDOCK @bioexcelcoe.bsky.social workshop in the context of the EU-INDIA GANANA project.
15-20 March 2026, Academia Sinica, Taipei, Taiwan
CALL FOR ABSTRACT
There will also be a #HADDOCK @bioexcelcoe.bsky.social workshop in the context of the EU-INDIA GANANA project.
October 9, 2025 at 9:37 AM
INTERNATIONAL SYMPOSIUM ON GRIDS & CLOUDS (ISG) 2026
15-20 March 2026, Academia Sinica, Taipei, Taiwan
CALL FOR ABSTRACT
There will also be a #HADDOCK @bioexcelcoe.bsky.social workshop in the context of the EU-INDIA GANANA project.
15-20 March 2026, Academia Sinica, Taipei, Taiwan
CALL FOR ABSTRACT
There will also be a #HADDOCK @bioexcelcoe.bsky.social workshop in the context of the EU-INDIA GANANA project.
Last chance to provide your feedback!
Our BioExcel 2025 survey is closing tomorrow, 31st October 🎃
Please fill in the survey ➡️bit.ly/3Vi7HE1
Our BioExcel 2025 survey is closing tomorrow, 31st October 🎃
Please fill in the survey ➡️bit.ly/3Vi7HE1
October 30, 2025 at 9:30 AM
Last chance to provide your feedback!
Our BioExcel 2025 survey is closing tomorrow, 31st October 🎃
Please fill in the survey ➡️bit.ly/3Vi7HE1
Our BioExcel 2025 survey is closing tomorrow, 31st October 🎃
Please fill in the survey ➡️bit.ly/3Vi7HE1
Our BioExcel 2025 survey is closing at the end of October ➡️bit.ly/3Vi7HE1
Please take this opportunity to provide us with your feedback!
Please take this opportunity to provide us with your feedback!
October 16, 2025 at 1:32 PM
Our BioExcel 2025 survey is closing at the end of October ➡️bit.ly/3Vi7HE1
Please take this opportunity to provide us with your feedback!
Please take this opportunity to provide us with your feedback!
Last chance to register ❗️
Our special edition webinar featuring talks on #topoisomerase inhibition, transmembrane #signalling and #membrane multilamellarity is this afternoon at 15:00 CEST
Register here ➡️bioexcel.eu/ion8
Our special edition webinar featuring talks on #topoisomerase inhibition, transmembrane #signalling and #membrane multilamellarity is this afternoon at 15:00 CEST
Register here ➡️bioexcel.eu/ion8
September 23, 2025 at 8:00 AM
Last chance to register ❗️
Our special edition webinar featuring talks on #topoisomerase inhibition, transmembrane #signalling and #membrane multilamellarity is this afternoon at 15:00 CEST
Register here ➡️bioexcel.eu/ion8
Our special edition webinar featuring talks on #topoisomerase inhibition, transmembrane #signalling and #membrane multilamellarity is this afternoon at 15:00 CEST
Register here ➡️bioexcel.eu/ion8
Happening next week!
Our 23-September, special edition webinar will feature talks on topoisomerase inhibition, transmembrane signalling and membrane multilamellarity
Register here ➡️bioexcel.eu/ion8
Our 23-September, special edition webinar will feature talks on topoisomerase inhibition, transmembrane signalling and membrane multilamellarity
Register here ➡️bioexcel.eu/ion8
September 17, 2025 at 11:53 AM
Happening next week!
Our 23-September, special edition webinar will feature talks on topoisomerase inhibition, transmembrane signalling and membrane multilamellarity
Register here ➡️bioexcel.eu/ion8
Our 23-September, special edition webinar will feature talks on topoisomerase inhibition, transmembrane signalling and membrane multilamellarity
Register here ➡️bioexcel.eu/ion8
5️⃣ Featuring the fifth of our showcase projects
Our automated pipeline, built on BioBBs, uses #AlphaFold, MD simulations, and virtual screening to output a list of ligand poses ➡️ bioexcel.eu/1c1j
#DrugDiscovery #Workflows #CADD #VirtualScreening
Our automated pipeline, built on BioBBs, uses #AlphaFold, MD simulations, and virtual screening to output a list of ligand poses ➡️ bioexcel.eu/1c1j
#DrugDiscovery #Workflows #CADD #VirtualScreening
September 12, 2025 at 3:17 PM
5️⃣ Featuring the fifth of our showcase projects
Our automated pipeline, built on BioBBs, uses #AlphaFold, MD simulations, and virtual screening to output a list of ligand poses ➡️ bioexcel.eu/1c1j
#DrugDiscovery #Workflows #CADD #VirtualScreening
Our automated pipeline, built on BioBBs, uses #AlphaFold, MD simulations, and virtual screening to output a list of ligand poses ➡️ bioexcel.eu/1c1j
#DrugDiscovery #Workflows #CADD #VirtualScreening
4️⃣ Featuring the fourth of our showcase projects
Upgrading GROMACS to handle billion-atom systems and enhancing I/O performance and precision, making the first-ever whole-cell simulation possible ➡️ bioexcel.eu/uw67
#MolecularDynamics #GROMACS #ComputationalBiology
Upgrading GROMACS to handle billion-atom systems and enhancing I/O performance and precision, making the first-ever whole-cell simulation possible ➡️ bioexcel.eu/uw67
#MolecularDynamics #GROMACS #ComputationalBiology
September 12, 2025 at 6:22 AM
4️⃣ Featuring the fourth of our showcase projects
Upgrading GROMACS to handle billion-atom systems and enhancing I/O performance and precision, making the first-ever whole-cell simulation possible ➡️ bioexcel.eu/uw67
#MolecularDynamics #GROMACS #ComputationalBiology
Upgrading GROMACS to handle billion-atom systems and enhancing I/O performance and precision, making the first-ever whole-cell simulation possible ➡️ bioexcel.eu/uw67
#MolecularDynamics #GROMACS #ComputationalBiology
3️⃣ Featuring the third of our showcase projects
We are tackling the tough-to-predict H3 antibody/nanobody loop using AlphaFlow and hierarchical clustering to create more accurate models ➡️bioexcel.eu/56jw
#Antibodies #AlphaFlow #DrugDiscovery
We are tackling the tough-to-predict H3 antibody/nanobody loop using AlphaFlow and hierarchical clustering to create more accurate models ➡️bioexcel.eu/56jw
#Antibodies #AlphaFlow #DrugDiscovery
September 11, 2025 at 1:18 PM
3️⃣ Featuring the third of our showcase projects
We are tackling the tough-to-predict H3 antibody/nanobody loop using AlphaFlow and hierarchical clustering to create more accurate models ➡️bioexcel.eu/56jw
#Antibodies #AlphaFlow #DrugDiscovery
We are tackling the tough-to-predict H3 antibody/nanobody loop using AlphaFlow and hierarchical clustering to create more accurate models ➡️bioexcel.eu/56jw
#Antibodies #AlphaFlow #DrugDiscovery
2⃣ Featuring the second of our showcase projects
Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3
#Proteins #MolecularDynamics #GROMACS #AlphaFold2
Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3
#Proteins #MolecularDynamics #GROMACS #AlphaFold2
September 9, 2025 at 8:04 PM
2⃣ Featuring the second of our showcase projects
Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3
#Proteins #MolecularDynamics #GROMACS #AlphaFold2
Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3
#Proteins #MolecularDynamics #GROMACS #AlphaFold2
🔔 Don't forget to register for our special edition webinar on 23 September where we will have 3 interesting talks by our BioExcel Summer School 2025 poster prize winners:
Find out more and register here ➡️ bioexcel.eu/ion8
Find out more and register here ➡️ bioexcel.eu/ion8
Webinar Special Edition: Summer School 2025 poster prize winners (2025-09-23)
Date: 23 September 2025
Time: 15:00 CET
Registration
This special edition of the BioExcel webinar series features student speakers who were awarded poster prizes at the BioExcel Summer School 2025. R...
bioexcel.eu
September 9, 2025 at 8:17 AM
🔔 Don't forget to register for our special edition webinar on 23 September where we will have 3 interesting talks by our BioExcel Summer School 2025 poster prize winners:
Find out more and register here ➡️ bioexcel.eu/ion8
Find out more and register here ➡️ bioexcel.eu/ion8
1️⃣ Featuring the first of our showcase projects
We use an autoencoder to capture and quantify dynamic differences between protein conformational states ➡️ bioexcel.eu/wv4a
#MolecularDynamics #MachineLearning
We use an autoencoder to capture and quantify dynamic differences between protein conformational states ➡️ bioexcel.eu/wv4a
#MolecularDynamics #MachineLearning
September 8, 2025 at 9:03 PM
1️⃣ Featuring the first of our showcase projects
We use an autoencoder to capture and quantify dynamic differences between protein conformational states ➡️ bioexcel.eu/wv4a
#MolecularDynamics #MachineLearning
We use an autoencoder to capture and quantify dynamic differences between protein conformational states ➡️ bioexcel.eu/wv4a
#MolecularDynamics #MachineLearning
From support and training to which features we should develop in our core software, your views are valuable to us 💎
Our annual survey gives you the opportunity to provide us with all-round feedback
Please fill in the BioExcel 2025 survey ➡️bit.ly/3Vi7HE1
Our annual survey gives you the opportunity to provide us with all-round feedback
Please fill in the BioExcel 2025 survey ➡️bit.ly/3Vi7HE1
September 3, 2025 at 11:42 AM
From support and training to which features we should develop in our core software, your views are valuable to us 💎
Our annual survey gives you the opportunity to provide us with all-round feedback
Please fill in the BioExcel 2025 survey ➡️bit.ly/3Vi7HE1
Our annual survey gives you the opportunity to provide us with all-round feedback
Please fill in the BioExcel 2025 survey ➡️bit.ly/3Vi7HE1
📢Our next webinar is a special edition featuring the BioExcel Summer School 2025 poster prize winners
🗓️ Join us on 23 September at 15:00 CET
✍️ Registration and further information ➡️bioexcel.eu/ion8
Find out more about our speakers and their research...
🗓️ Join us on 23 September at 15:00 CET
✍️ Registration and further information ➡️bioexcel.eu/ion8
Find out more about our speakers and their research...
September 2, 2025 at 9:26 AM
📢Our next webinar is a special edition featuring the BioExcel Summer School 2025 poster prize winners
🗓️ Join us on 23 September at 15:00 CET
✍️ Registration and further information ➡️bioexcel.eu/ion8
Find out more about our speakers and their research...
🗓️ Join us on 23 September at 15:00 CET
✍️ Registration and further information ➡️bioexcel.eu/ion8
Find out more about our speakers and their research...
🤝 Our collaboration with other leading EU #HPC Centres of Excellence has resulted a white paper providing guidance and best practices for CoEs aiming to build their #innovation and #commercialisation capabilities
Read more: bioexcel.eu/k7b9
DOI: dx.doi.org/10.13140/RG....
Read more: bioexcel.eu/k7b9
DOI: dx.doi.org/10.13140/RG....
August 6, 2025 at 3:26 PM
🤝 Our collaboration with other leading EU #HPC Centres of Excellence has resulted a white paper providing guidance and best practices for CoEs aiming to build their #innovation and #commercialisation capabilities
Read more: bioexcel.eu/k7b9
DOI: dx.doi.org/10.13140/RG....
Read more: bioexcel.eu/k7b9
DOI: dx.doi.org/10.13140/RG....
Reposted by BioExcel CoE
📢Vacancy: BSC is looking for a Junior Research Engineer Biomolecular Simulations (MDDB/BioExcel)
➡www.bsc.es/ZvN
#job #trabajo #feina @bioexcelcoe.bsky.social
➡www.bsc.es/ZvN
#job #trabajo #feina @bioexcelcoe.bsky.social
July 4, 2025 at 9:26 AM
📢Vacancy: BSC is looking for a Junior Research Engineer Biomolecular Simulations (MDDB/BioExcel)
➡www.bsc.es/ZvN
#job #trabajo #feina @bioexcelcoe.bsky.social
➡www.bsc.es/ZvN
#job #trabajo #feina @bioexcelcoe.bsky.social
👏 Congratulations to the Summer School 2025 poster prize winners!
🏆 Zuzana Janáčková
🏆 Jan van Elteren
🏆 Gesa Laura Freimann
Join us for a special edition webinar where they will present their work
🗓️ 23 September 2025, 15:00 CET
🏆 Zuzana Janáčková
🏆 Jan van Elteren
🏆 Gesa Laura Freimann
Join us for a special edition webinar where they will present their work
🗓️ 23 September 2025, 15:00 CET
June 16, 2025 at 1:21 PM
👏 Congratulations to the Summer School 2025 poster prize winners!
🏆 Zuzana Janáčková
🏆 Jan van Elteren
🏆 Gesa Laura Freimann
Join us for a special edition webinar where they will present their work
🗓️ 23 September 2025, 15:00 CET
🏆 Zuzana Janáčková
🏆 Jan van Elteren
🏆 Gesa Laura Freimann
Join us for a special edition webinar where they will present their work
🗓️ 23 September 2025, 15:00 CET
Today was the last day of our Summer School on Biomolecular Simulations 2025 ☀ 🏖
Finishing off with an introduction to QM/MM by Emiliano Ippoliti and a 'careers session' for all participants
Thank you to everyone for a great event 👋
Finishing off with an introduction to QM/MM by Emiliano Ippoliti and a 'careers session' for all participants
Thank you to everyone for a great event 👋
June 13, 2025 at 5:01 PM
Today was the last day of our Summer School on Biomolecular Simulations 2025 ☀ 🏖
Finishing off with an introduction to QM/MM by Emiliano Ippoliti and a 'careers session' for all participants
Thank you to everyone for a great event 👋
Finishing off with an introduction to QM/MM by Emiliano Ippoliti and a 'careers session' for all participants
Thank you to everyone for a great event 👋
Day 4 of the Summer School 2025 was about workflows and protein structure prediction
Adam Hospital introduced BioExcel Building Blocks #BioBB and followed up with a hands-on #tutorial on how to perform protein-ligand complex #moleculardynamics in Jupyter notebooks using BioBB
Adam Hospital introduced BioExcel Building Blocks #BioBB and followed up with a hands-on #tutorial on how to perform protein-ligand complex #moleculardynamics in Jupyter notebooks using BioBB
June 12, 2025 at 3:29 PM
Day 4 of the Summer School 2025 was about workflows and protein structure prediction
Adam Hospital introduced BioExcel Building Blocks #BioBB and followed up with a hands-on #tutorial on how to perform protein-ligand complex #moleculardynamics in Jupyter notebooks using BioBB
Adam Hospital introduced BioExcel Building Blocks #BioBB and followed up with a hands-on #tutorial on how to perform protein-ligand complex #moleculardynamics in Jupyter notebooks using BioBB
Day 3 of the Summer School is about enhanced sampling and free energy calculations⚡️
Berk Hess introduced the AWH method implemented in #GROMACS and illustrated its application to alchemical transformations where the main challenge is to define a good reaction coordinate
Berk Hess introduced the AWH method implemented in #GROMACS and illustrated its application to alchemical transformations where the main challenge is to define a good reaction coordinate
June 11, 2025 at 12:22 PM
Day 3 of the Summer School is about enhanced sampling and free energy calculations⚡️
Berk Hess introduced the AWH method implemented in #GROMACS and illustrated its application to alchemical transformations where the main challenge is to define a good reaction coordinate
Berk Hess introduced the AWH method implemented in #GROMACS and illustrated its application to alchemical transformations where the main challenge is to define a good reaction coordinate
Day 2 of the Summer School is about molecular recognition and docking 🤝
@amjjbonvin.bsky.social introduces #HADDOCK to predict interactions between: proteins, nucleic acids, glycans and small molecules
For further flexibility and customisation check out HADDOCK3 ➡️bit.ly/4mQLZn7
@amjjbonvin.bsky.social introduces #HADDOCK to predict interactions between: proteins, nucleic acids, glycans and small molecules
For further flexibility and customisation check out HADDOCK3 ➡️bit.ly/4mQLZn7
June 10, 2025 at 12:56 PM
Day 2 of the Summer School is about molecular recognition and docking 🤝
@amjjbonvin.bsky.social introduces #HADDOCK to predict interactions between: proteins, nucleic acids, glycans and small molecules
For further flexibility and customisation check out HADDOCK3 ➡️bit.ly/4mQLZn7
@amjjbonvin.bsky.social introduces #HADDOCK to predict interactions between: proteins, nucleic acids, glycans and small molecules
For further flexibility and customisation check out HADDOCK3 ➡️bit.ly/4mQLZn7
First full day of the Summer School on Biomolecular Simulations 2025 in Sardinia 😎 🏖️
It's mostly about #moleculardynamics and #GROMACS with lectures and hands-on tutorials
Check out these useful MD tricks from Prof. Berk Hess👇
It's mostly about #moleculardynamics and #GROMACS with lectures and hands-on tutorials
Check out these useful MD tricks from Prof. Berk Hess👇
June 9, 2025 at 8:15 PM
First full day of the Summer School on Biomolecular Simulations 2025 in Sardinia 😎 🏖️
It's mostly about #moleculardynamics and #GROMACS with lectures and hands-on tutorials
Check out these useful MD tricks from Prof. Berk Hess👇
It's mostly about #moleculardynamics and #GROMACS with lectures and hands-on tutorials
Check out these useful MD tricks from Prof. Berk Hess👇
Get inside a bacterial cell with this cool combination of @cg-martini.bsky.social and @viamd.bsky.social
Also check out our recent webinars on each:
🎬 Whole cell simulation with Martini ▶️ youtu.be/fvFaPgSoM90
🎬 Visual analysis of #moleculardynamics with VIAMD ▶️ youtu.be/wVENzcx0XmQ
Also check out our recent webinars on each:
🎬 Whole cell simulation with Martini ▶️ youtu.be/fvFaPgSoM90
🎬 Visual analysis of #moleculardynamics with VIAMD ▶️ youtu.be/wVENzcx0XmQ
Interactive visualization of @cg-martini.bsky.social bacterial cell with @viamd.bsky.social. #compchem @gromacs.bsky.social
June 4, 2025 at 11:36 AM
Get inside a bacterial cell with this cool combination of @cg-martini.bsky.social and @viamd.bsky.social
Also check out our recent webinars on each:
🎬 Whole cell simulation with Martini ▶️ youtu.be/fvFaPgSoM90
🎬 Visual analysis of #moleculardynamics with VIAMD ▶️ youtu.be/wVENzcx0XmQ
Also check out our recent webinars on each:
🎬 Whole cell simulation with Martini ▶️ youtu.be/fvFaPgSoM90
🎬 Visual analysis of #moleculardynamics with VIAMD ▶️ youtu.be/wVENzcx0XmQ