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BioExcel CoE
@bioexcelcoe.bsky.social
350 followers 130 following 77 posts
Centre of Excellence for Computational Biomolecular Research
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bioexcelcoe.bsky.social
☝️ Don't forget to register for our #webinar on 2 December at 15:00 CET

Alessandra Villa will take you through "The GROMACS tutorial suite: from basic to advanced applications"

Register here: bioexcel.eu/4m5m

#moleculardynamics
November 27, 2025 at 1:09 PM
bioexcelcoe.bsky.social
Our hands-on #training event for #PhD students and #postdocs wanting to learn #BioBB #HADDOCK and #PMX is taking place:

🗓️ 11-12 February 2026
🌍 Ljubljana, Slovenia

➡️ bioexcel.eu/3c00 (registration closes 10 December)

@eurocc.bsky.social
NCC Slovenia NCC Italy NCC Croatia
November 25, 2025 at 8:38 AM
bioexcelcoe.bsky.social
If you are interested in making molecular movies join us for our #webinar

🗓️ 16 December 2025, 15:00 CET
✍️ bioexcel.eu/zdsm
November 21, 2025 at 3:58 PM
bioexcelcoe.bsky.social
🥁 We have opened the registration for our Summer School on Biomolecular Simulations 2026!

Our flagship training event will take place 7-12 June 2026 in Sardinia, Italy 🌞⛱️

More information and how to apply ➡️bioexcel.eu/4ooy

#training #molecularsimulations #community
November 14, 2025 at 10:09 AM
bioexcelcoe.bsky.social
Join us for our next #webinar where we will provide an overview of the #GROMACS Tutorials Suite

We will cover different methods and installation of all the necessary software requirements

🗓️ 2 December 2025, 15:00 CET
✍️ bioexcel.eu/4m5m

#moleculardynamics #freeenergy #enhancedsampling
November 12, 2025 at 12:35 PM
bioexcelcoe.bsky.social
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
November 10, 2025 at 3:21 PM
bioexcelcoe.bsky.social
Last chance to provide your feedback!

Our BioExcel 2025 survey is closing tomorrow, 31st October 🎃

Please fill in the survey ➡️bit.ly/3Vi7HE1
October 30, 2025 at 9:30 AM
bioexcelcoe.bsky.social
Our BioExcel 2025 survey is closing at the end of October ➡️bit.ly/3Vi7HE1

Please take this opportunity to provide us with your feedback!
October 16, 2025 at 1:32 PM
bioexcelcoe.bsky.social
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
September 23, 2025 at 8:00 AM
bioexcelcoe.bsky.social
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
September 17, 2025 at 11:53 AM
bioexcelcoe.bsky.social
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
September 12, 2025 at 3:17 PM
bioexcelcoe.bsky.social
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
September 12, 2025 at 6:22 AM
bioexcelcoe.bsky.social
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
September 11, 2025 at 1:18 PM
bioexcelcoe.bsky.social
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
September 9, 2025 at 8:04 PM
bioexcelcoe.bsky.social
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
September 8, 2025 at 9:03 PM
bioexcelcoe.bsky.social
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
September 3, 2025 at 11:42 AM
bioexcelcoe.bsky.social
📢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...
September 2, 2025 at 9:26 AM
bioexcelcoe.bsky.social
🤝 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....
August 6, 2025 at 3:26 PM
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
June 16, 2025 at 1:21 PM
bioexcelcoe.bsky.social
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 👋
June 13, 2025 at 5:01 PM
bioexcelcoe.bsky.social
During the afternoon session we were joined online by Sergey Ovchinnikov who gave some invaluable insights into #alphafold

Sergey talked about AlphaFold3 and its limitations. If you are looking for alternatives, check out ColabFold ➡ bit.ly/3KQEHOe

@sokrypton.org
June 12, 2025 at 3:40 PM
bioexcelcoe.bsky.social
The tutorial uses #GROMACS as the simulation engine. Find this and other #workflow examples here ➡ bit.ly/3xzZJ0q

#BioBB enables automated system preparation, simulation and analysis, making your workflows and environment reproducible and #FAIR
June 12, 2025 at 3:30 PM
bioexcelcoe.bsky.social
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
June 12, 2025 at 3:29 PM
bioexcelcoe.bsky.social
Sudarshan Behera gave an intro to free energy calculations followed by a #tutorial on using #pmx and #GROMACS to set up a ligand-binding relative free energy calculation study

Access the tutorial ➡ bit.ly/45Bcp3V and a #webinar on the topic ➡ bit.ly/3XjSJxf 📹

@sudars.bsky.social
June 11, 2025 at 3:46 PM
bioexcelcoe.bsky.social
This was illustrated during the hands-on session on calculating the potential of mean force (PMF) along a reaction coordinate using the AWH method in #GROMACS

Find the #tutorial here ➡ bit.ly/4c8xeWG and our #webinar on its application ➡ bit.ly/3xqERbY 📽️
June 11, 2025 at 12:23 PM