Poster (Invited)

FZJ-2024-07557

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png From Covalent Docking to QM/MM Simulations: A continuous Pipeline using Snakemake

Bergeest, C. (First author)FZJ* ; Alfonso-Prieto, M.FZJ* ; Rizzi, A.FZJ* ; Mandelli, D.FZJ* ; Assent, I.FZJ* ; Berlage, T. ; Rossetti, G. (Corresponding author)FZJ*

2024

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)
2. Computational Biomedicine (INM-9)
3. Datenanalyse und Maschinenlernen (IAS-8)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
2. 5241 - Molecular Information Processing in Cellular Systems (POF4-524) (POF4-524)
3. HDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612) (HDS-LEE-20190612)

Appears in the scientific report 2024

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