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BioExcel – Centre of Excellence for Computation Biomolecular Research

Centre of Excellence for Computational Biomolecular Research

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Webinar: NB-LIB: A performance portable library for computing forces and energies of multi-particle systems (2021-03-11)

New GROMACS logo

Latest News

NBLIB API attached to GMX nbnxm and params

Webinar: NB-LIB: A performance portable library for computing forces and energies of multi-particle systems (2021-03-11)

February 18, 2021February 22, 2021Arno Proeme

Joe Jordan and Sebastian Keller introduce the GROMACS-associated NB-LIB library for computation of multi-particle forces and energies [...]

Introduction to HPC for Life Scientists

22 Mar, 2021 – 24 Mar, 2021 @ 10:00 – 16:00 – Online [...]

Beach in cagliari with blue water and orange hues in skies

BioExcel Summer School on Biomolecular Simulations

04 Jun, 2021 – 11 Jun, 2021 @ 10:00 – 18:00 – Online [...]

BioExcel/ENCCS workshop – Advanced topics in simulations with GROMACS

12 Jan, 2021 – 15 Jan, 2021 @ 09:00 – 12:30 – Online [...]

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Recent Posts

Webinar: NB-LIB: A performance portable library for computing forces and energies of multi-particle systems (2021-03-11)
February 18, 2021
New GROMACS logo
January 29, 2021
GROMACS 2021 is out!
January 29, 2021
GROMACS 2020.5 is available
January 29, 2021
Introduction to HPC for Life Scientists
March 22, 2021

Webinars

Webinar: NB-LIB: A performance portable library for computing forces and energies of multi-particle systems (2021-03-11)
2021-02-22
QM/MM Best Practice Workshop: Panel Session (2021-01-29)
2021-02-01
Webinar: What's new in GROMACS 2021 (2021-02-18)
2021-02-21
QM/MM Best Practice Workshop webinar: Modeling catalytic mechanisms in carbohydrate-active enzymes with QM/MM MD methods (2021-01-12)
2021-01-20

Events

Introduction to HPC for Life Scientists
2021-02-01
BioExcel Summer School on Biomolecular Simulations
2021-02-04
BioExcel/ENCCS workshop – Advanced topics in simulations with GROMACS
2020-12-10
HiPEAC conference 2021 workshop
2020-11-20

Publications

Computational approaches to therapeutic antibody design: established methods and emerging trends
2020-05-14
Computational approaches to therapeutic antibody design: established methods and emerging trends
2019-11-14
The Archive and Package (arcp) URI scheme
2020-05-14
GROmaρs: a GROMACS-based toolset to analyse density maps derived from molecular dynamics simulations
2018-12-05

Success Stories

BioExcel Building Blocks recognised by European Commission Innovator Radar
2020-11-02
SeRC announced as Intel’s first oneAPI academic Center of Excellence
2020-07-29
Supporting the Pharmaceutical Industry: BioExcel experts visit AstraZeneca site in Sweden
2020-01-23
BioExcel Alchemical Free Energy workshop
2019-10-21

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Funding

BioExcel is funded by the European Union Horizon 2020 program under grant agreements 823830, 675728.

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