BioExcel-2
Centre of Excellence for Computational Biomolecular Research (BioExcel-2)
Main funder
Funder's project number: 823830
Funds granted by main funder (€)
- 313 155,54
Funding program
Project timetable
Project start date: 01/01/2019
Project end date: 30/06/2022
Summary
Life Sciences have become increasingly digital, and this is accelerating rapidly. Biomolecular computational techniques play a key role in processing, analysis and generating new knowledge from experimental data, even in replacing experiments. This has been made possible due to tremendous advances in techniques such as homology modelling, docking, and molecular simulations at both atomistic and quantum levels to which world-leading European research and software are contributing. Pushing computational capabilities towards Exascale, will advance the area by enabling researchers to tackle increasingly complex questions related to biomolecules' function, reaction mechanisms, dynamics and interactions. This will have paramount influence on our daily life, in health, for the development of new drugs and methods for efficient drug delivery, in biotechnology, environment, agriculture, the food industry, and education.
To exploit this great computational power, both in academia and industry, significant efforts on software efficiency, scaling, usability, and education are needed. This is the mission of the BioExcel Centre of Excellence for Computational Biomolecular Research that launched in 2015 with the support of the EC. It has already made significant contributions by focusing on the highest-impact European codes, usable workflows, and an extensive, international education program.
This proposal aims to continue and expand this work, with a focus on Exascale impact, improved usability, expanded training and commercial applications, while strengthening user-driven governance. Specifically, BioExcel-2 will:
" Push the performance, efficiency, scalability, and usability of the selected software packages towards the Exascale in a co-design manner, contributing to the EuroHPC vision;
" Support convergence of HPC, HTC, and HPDA with workflows combining HPC simulations with data management and analytics;
" Support and enlarge the user community by providing support, workforce development, continued training, guidance, and best practices;
" Develop a sustainable and open community centre with user-driven governance and clear KPIs to measure progress
To exploit this great computational power, both in academia and industry, significant efforts on software efficiency, scaling, usability, and education are needed. This is the mission of the BioExcel Centre of Excellence for Computational Biomolecular Research that launched in 2015 with the support of the EC. It has already made significant contributions by focusing on the highest-impact European codes, usable workflows, and an extensive, international education program.
This proposal aims to continue and expand this work, with a focus on Exascale impact, improved usability, expanded training and commercial applications, while strengthening user-driven governance. Specifically, BioExcel-2 will:
" Push the performance, efficiency, scalability, and usability of the selected software packages towards the Exascale in a co-design manner, contributing to the EuroHPC vision;
" Support convergence of HPC, HTC, and HPDA with workflows combining HPC simulations with data management and analytics;
" Support and enlarge the user community by providing support, workforce development, continued training, guidance, and best practices;
" Develop a sustainable and open community centre with user-driven governance and clear KPIs to measure progress
Principal Investigator
Primary responsible unit
Internal follow-up group
Related publications and other outputs
- Best Practices in Constant pH MD Simulations : Accuracy and Sampling (2022) Buslaev, Pavel; et al.; A1; OA
- Identifying Vibrations that Control Non-adiabatic Relaxation of Polaritons in Strongly Coupled Molecule-Cavity Systems (2022) Tichauer, Ruth H.; et al.; A1; OA
- Comparative analysis of two paradigm bacteriophytochromes reveals opposite functionalities in two-component signaling (2021) Multamäki, Elina; et al.; A1; OA
- The Role of Small-Angle X-Ray Scattering and Molecular Simulations in 3D Structure Elucidation of a DNA Aptamer Against Lung Cancer (2021) Morozov, Dmitry; et al.; A1; OA
- Photoactive Yellow Protein Chromophore Photoisomerizes around a Single Bond if the Double Bond Is Locked (2020) Mustalahti, Satu; et al.; A1; OA
