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BioExcel – Centre of Excellence for Computation Biomolecular Research

Centre of Excellence for Computational Biomolecular Research

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QM/MM Best Practice Workshop webinar: Modeling catalytic mechanisms in carbohydrate-active enzymes with QM/MM MD methods (2021-01-12)

QM/MM Best Practice Workshop webinar: Multiscale Simulation of Monoaminergic System: Applications to Neurodegeneration (2021-01-08)

Latest News

Student Webinar: Winter School 2020 Edition (2021-01-18)

December 17, 2020December 17, 2020Arno Proeme

BioExcel’s webinar series continues with a special edition featuring student speakers [...]

BioExcel/ENCCS workshop – Advanced topics in simulations with GROMACS

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

HiPEAC conference 2021 workshop

20 Jan, 2021 @ 11:00 – 14:00 – Online [...]

Virtual Workshop: Best Practices in QM/MM Simulation of Biomolecular Systems

31 Oct, 2020 – 30 Jan, 2021 @ All Day – Online [...]

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BioExcelCoE
@BioExcelCoE

RT @PDBeurope: There are 430 new #PDB entries this week, including 106 structures of SARS-CoV-2 nsp3 indicating the binding of dif… https://t.co/VnSIzhrmlE

2 days ago
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BioExcelCoE
@BioExcelCoE

@ProfSyK We are excited to have you, @LindorffLarsen, @kamerlinlab, and all the other cool speakers on-board for this conference!

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BioExcelCoE
@BioExcelCoE

RT @BSC_CNS: BSC will have a prominent role at #HiPEAC21. Check out our news to find the workshops, tutorials, and other activit… https://t.co/QWgWcTzJAU

3 days ago
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Recent Posts

QM/MM Best Practice Workshop webinar: Modeling catalytic mechanisms in carbohydrate-active enzymes with QM/MM MD methods (2021-01-12)
January 5, 2021
QM/MM Best Practice Workshop webinar: Multiscale Simulation of Monoaminergic System: Applications to Neurodegeneration (2021-01-08)
January 4, 2021
Student Webinar: Winter School 2020 Edition (2021-01-18)
December 17, 2020
BioExcel/ENCCS workshop – Advanced topics in simulations with GROMACS
January 12, 2021
QM/MM Best Practice Workshop webinar: Towards chemical accuracy in QM/MM modelling of enzyme catalytic mechanisms and protein-ligand binding (2020-12-14)
December 9, 2020

Webinars

QM/MM Best Practice Workshop webinar: Modeling catalytic mechanisms in carbohydrate-active enzymes with QM/MM MD methods (2021-01-12)
2021-01-05
QM/MM Best Practice Workshop webinar: Multiscale Simulation of Monoaminergic System: Applications to Neurodegeneration (2021-01-08)
2021-01-12
Student Webinar: Winter School 2020 Edition (2021-01-18)
2020-12-17
QM/MM Best Practice Workshop webinar: Towards chemical accuracy in QM/MM modelling of enzyme catalytic mechanisms and protein-ligand binding (2020-12-14)
2020-12-21

Events

BioExcel/ENCCS workshop – Advanced topics in simulations with GROMACS
2020-12-10
HiPEAC conference 2021 workshop
2020-11-20
Virtual Workshop: Best Practices in QM/MM Simulation of Biomolecular Systems
2021-01-05
Remote BioExcel Winter School on Biomolecular Simulations
2020-10-26

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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IRB – Barcelona
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Barcelona Supercomputing Center
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Funding

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

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