Ionziation of amino acids and peptides to test and benchmark MolDStruct software

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Dnr:

NAISS 2024/22-768

Type:

NAISS Small Compute

Principal Investigator:

Friederike Krüger

Affiliation:

Uppsala universitet

Start Date:

2024-05-24

End Date:

2025-06-01

Primary Classification:

10302: Atom and Molecular Physics and Optics

Webpage:

Allocation

Centre Storage at NSC: 500 GiB
Tetralith at NSC: 10 x 1000 core-h/month

Abstract

I just started my PhD in Molecular Dynamics and for that I need computation time. I am investigating small proteins such as amino acids and peptides. I will be calculating their molecular dynamics after ionization, such as ion trajectories. This should help benchmarking a software created by our department. The overall goal is to enhance single particle imaging with XFELs.