https://github.com/bioexcel/bioexcel-usecase1
BioExcel Use Case 1: Antibody design
Science Score: 23.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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○codemeta.json file
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○.zenodo.json file
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✓DOI references
Found 2 DOI reference(s) in README -
✓Academic publication links
Links to: acs.org -
○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (4.7%) to scientific vocabulary
Repository
BioExcel Use Case 1: Antibody design
Basic Info
- Host: GitHub
- Owner: bioexcel
- License: cc-by-4.0
- Language: Shell
- Default Branch: main
- Size: 1.95 MB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
BioExcel UseCase 1: Antibody design
The Use Case aims to address all the challenges related to antibody design through an integrative approach combining the core BioExcel software comprising of GROMACS (www.gromacs.org), HADDOCK and PMX. For more details see https://bioexcel.eu/antibody-design-through-biomolecular-interactions-engineering/.
The folder molecular_dynamics contains the input files and script used for the MD simulation. Simulations have been performed with GROMACS version 2020 and CHARMM36 force field
The Use Case was presented at the BioExcel Summer School on Biomolecular Simulation in 2021 (see https://doi.org/10.5281/zenodo.7009238 or https://youtu.be/_TDKfKX4kwM)
All the input files and script has been developed for the European BioExcel (http://bioexcel.eu/) and are licensed under the CC-BY-4.0 (https://creativecommons.org/licenses/by/4.0/)
Owner
- Name: BioExcel
- Login: bioexcel
- Kind: organization
- Website: https://bioexcel.eu/
- Repositories: 50
- Profile: https://github.com/bioexcel
Center of Excellence for Computational Biomolecular Research