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BioExcelCoE's profile picture. Centre of Excellence supporting high-performance computing in biomolecular research. Funded by @EuroHPC_JU and member states 🇸🇪 🇳🇱 🇩🇪 🇪🇸 🇫🇮 🇳🇴

BioExcel CoE

@BioExcelCoE

Centre of Excellence supporting high-performance computing in biomolecular research. Funded by @EuroHPC_JU and member states 🇸🇪 🇳🇱 🇩🇪 🇪🇸 🇫🇮 🇳🇴

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BioExcel CoE
@BioExcelCoE
Nov 4

🔥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 #molecular #simulation #drugdiscovery

BioExcelCoE's tweet card. 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-e...
Evaluation of the ABCG2 Charge Model in Protein–Ligand Binding Free-Energy Calculations
Source: pubs.acs.org
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BioExcel CoE
@BioExcelCoE
Nov 6

📢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 @EuroccItaly NCC Croatia

BioExcelCoE's tweet card. 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. Th…
BioExcel / EuroCC workshop in Slovenia
Source: bioexcel.eu
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BioExcel CoE reposted
davidlmobley's profile picture.
David Mobley
 @davidlmobley
Oct 30

I enjoyed this paper, from Phil Biggin's lab, "Are we fitting data or noise?" which looks at whether ML models exceed the maximum performance that could be expected given experimental error. I think there are some important insights here! dx.doi.org/10.1039/D4FD00…

davidlmobley's tweet card. Data-driven techniques for establishing quantitative structure property relations are a pillar of modern materials and molecular discovery. Fuelled by the recent progress in deep learning methodology...
Are we fitting data or noise? Analysing the predictive power of commonly used datasets in drug-,...
Source: pubs.rsc.org
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BioExcelCoE's profile picture.
BioExcel CoE
@BioExcelCoE
Oct 30

Last chance to provide your feedback! Our BioExcel 2025 survey is closing tomorrow, 31st October 🎃 Please fill in the survey ➡️bit.ly/3Vi7HE1

BioExcelCoE's tweet image. Last chance to provide your feedback! Our BioExcel 2025 survey is closing tomorrow, 31st October 🎃 Please fill in the survey ➡️bit.ly/3Vi7HE1
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BioExcel CoE
@BioExcelCoE
Oct 16

Our BioExcel 2025 survey is closing at the end of October ➡️bit.ly/3Vi7HE1 Please take this opportunity to provide us with your feedback!

BioExcelCoE's tweet image. Our BioExcel 2025 survey is closing at the end of October ➡️bit.ly/3Vi7HE1 Please take this opportunity to provide us with your feedback!
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BioExcelCoE's profile picture.
BioExcel CoE
@BioExcelCoE
Sep 23

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

BioExcelCoE's tweet image. 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
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BioExcel CoE
@BioExcelCoE
Sep 17

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

BioExcelCoE's tweet image. 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
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BioExcel CoE
@BioExcelCoE
Sep 12

5⃣ 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

BioExcelCoE's tweet image. 5⃣ 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
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BioExcel CoE
@BioExcelCoE
Sep 12

4⃣ 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

BioExcelCoE's tweet image. 4⃣ 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
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BioExcel CoE
@BioExcelCoE
Sep 11

3⃣ 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

BioExcelCoE's tweet image. 3⃣ 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
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BioExcelCoE's profile picture.
BioExcel CoE
@BioExcelCoE
Sep 9

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

BioExcelCoE's tweet image. 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
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BioExcel CoE
@BioExcelCoE
Sep 9

🔔 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

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BioExcelCoE's profile picture.
BioExcel CoE
@BioExcelCoE
Sep 8

1⃣ 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

BioExcelCoE's tweet image. 1⃣ 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
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BioExcel CoE
@BioExcelCoE
Sep 3

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

BioExcelCoE's tweet image. 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
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BioExcelCoE's profile picture.
BioExcel CoE
@BioExcelCoE
Aug 6

🤝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.2.…

BioExcelCoE's tweet image. 🤝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.2.…
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Izzy_G_Elliott's profile picture. PhD student @unisouthampton studying cancer immunology (@CCI_UoS)/structural bio (@sotonbiosci)/comp modelling (@chem_essexgroup), funded by @CR_UK.

Izzy Elliott

@Izzy_G_Elliott
GroupParrinello's profile picture. Prof. Michele Parrinello research group Molecular simulations at the interface of Physics, Chemistry & Biology IIT Genova @IITalk Account run by PhDs/postDocs

Parrinello Group

@GroupParrinello
HPC_Guru's profile picture. "It takes a lot of knowledge to know what one does not know" 😎Tweets on things related to High Performance Computing -- systems, interconnects, storage, 🥭 ...

HPC Guru

@HPC_Guru
EuProcessor's profile picture. This project has received funding from the EuroHPC JU under Framework Partnership Agreement No 800928 and Specific Grant Agreement No 101036168 (EPI SGA2).

EU processor

@EuProcessor
_atanas_'s profile picture. Lead Editor: #CRBIOTECH & #ExplorDHT | PI: PaDiH & LBI-DHPS | Prof of IGAB-PAS | Leader: #DHPSP & #INPST | Expert Consultant in Biotech & Science Communication

Atanas G. Atanasov

@_atanas_
Neeraj_Kumar222's profile picture. Chief Data Scientist @PNNLab Applied Science, Computing, AI, LLMs, agents, and Chem/Bio. Dad & Husband. Views/opinions are mine and do not represent PNNL.

Neeraj Kumar

@Neeraj_Kumar222
NanoECHEM_ICL's profile picture. Honorary EPSRC fellow and group leader at Imperial College London

Cucinotta group

@NanoECHEM_ICL
EXA4MIND's profile picture. An #ExtremeData platform combining powerful computing infrastructures + large-scale storage for advanced data analysis & knowledge extraction 💎 🇪🇺 #HorizonEU

EXA4MIND

@EXA4MIND
Structure_CP's profile picture. Structure is a monthly publication of @CellPressNews dedicated to research at the cutting edge of #structuralbiology. Tweets are by the Editors.

Structure

@Structure_CP
HummerLab's profile picture. Molecular simulations and computational biophysics @MPIbp

Hummer Lab

@HummerLab
ELIXIRFinland's profile picture. ELIXIR (European life science infrastructure for biological information) is building a sustainable European infrastructure for biological information.

ELIXIRFinland

@ELIXIRFinland
AminSagar1's profile picture. Scientist, Atheist, Equalist. Using SAXS, Computation and Biophysics to pretend to solve biological problems.

Amin Sagar

@AminSagar1
mddbEU's profile picture. Molecular Dynamics Data Bank. The European Repository for Biosimulation Data. Funded by the European Union

MDDB

@mddbEU
daviddesancho's profile picture. protein folder, father of two at @ehu_kimika & @DIPCehu

David de Sancho

@daviddesancho
qi_dawei's profile picture. 🇨🇳Postdoc in the NMR research unit @UniOulu🇫🇮. PhD in the @Jianwei_Chem Group, @MedicityL @UniTurku🇫🇮. NMR, systems chemistry, biomaterials, biomedicine.

Dawei Qi 齐大卫

@qi_dawei
VTX_mol's profile picture. VTX: High performance molecular visualization software @ERC_research ViDOCK VTX-HPC @LeCnam @M2d2Team @cedric_lab @InstitutXLIM @sorbonne_univ_ @lct_umr7616

VTX

@VTX_mol
RItrainPlus's profile picture. The RItrainPlus is designing a training programme to fulfill the competency requirements for current and future managers of European RIs and CFs.

RItrainPlus

@RItrainPlus
Shehata92's profile picture. Post-doctoral research scholar at @RommieAmaro's lab @UCSanDiego . . Computational chemist & biophysicist. . . https://t.co/sP6uDqqMPI

Mohamed Shehata

@Shehata92
PilarCossio2's profile picture.

Pilar Cossio

@PilarCossio2
CecClementi's profile picture. Scientist & Scuba Diver - I love theoretical physics, sharks, and pygmy seahorses - https://t.co/NWP7uoHg2a

Cecilia Clementi

@CecClementi
VSCluster's profile picture. • Most powerful supercomputers in Austria • Research, education, user support, training 🦋 Moved to @vscluster.bsky.social

Vienna Scientific Cluster (VSC)

@VSCluster
_artgora's profile picture. Computational Chemist | Head of the Tunneling Group at Biotechnology Centre SUT | water & solvents as molecular probes

Artur Góra

@_artgora
VIAMD_'s profile picture. VIAMD is an interactive analysis tool for MD. Article: https://t.co/CX544xE7yN. Youtube playlist: https://t.co/5Ul1MsY7cE

VIAMD

@VIAMD_
CASTIEL_project's profile picture. The Coordination and Support Action for National Competence Centres on a European level

CASTIEL_project

@CASTIEL_project
mat_castelli's profile picture. Post-doctoral research scholar | @RommieAmaro’s lab @UCSanDiego | Computational Biophysicist | Former member of @lab_colombo

Matteo Castelli

@mat_castelli
colombari_fm's profile picture. Theoretical & Computational Chemist.

Felippe Colombari

@colombari_fm
Converse_me's profile picture.

eyeshield21

@Converse_me
LeoDeMaria69's profile picture. Economic Migrant. Migrating from here to Bluesky: @leodemaria.bksy.social

Leonardo De Maria

@LeoDeMaria69
PCB_UB's profile picture. Where Science becomes Business #PCBCommunity #BarcelonaSciencePark #LifeSciencies #Innovation #Research #Entrepreneurship #Agenda2030

Parc Científic de Barcelona

@PCB_UB
scanberg's profile picture. PhD Student working with Interactive Molecular Visualization

Robin Skånberg

@scanberg
BrDiGeronimo's profile picture. Metamorphose into Scientists. All models are wrong, some are publishable. Postdoctoral research at @kamerlinlab @GeorgiaTech @kamerlinlab

Bruno Di Geronimo

@BrDiGeronimo
DynamicsCondMat's profile picture. Founding Director of the Center for Advanced Systems Understanding (CASUS) @CASUSscience

Thomas D. Kühne

@DynamicsCondMat
joaomcteixeira's profile picture. Senior Python Software Developer @zymvol PhD in Structural Biology

João MC Teixeira

@joaomcteixeira
cojocarulab's profile picture. Research Group Leader @ STAR-UBB Instiute @ Babes Bolyai University, Cluj-Napoca, Romania

Vlad Cojocaru

@cojocarulab

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