Centre of Excellence for Computational Biomolecular Research

Main funder

Funder's project number: 823830

Funds granted by main funder (€)

  • 298 187,50

Funding program

Project timetable

Project start date: 01/01/2019

Project end date: 30/06/2022


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

Principal Investigator

Primary responsible unit

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Last updated on 2021-28-09 at 13:33