Computational chemistry — Editorial Board Home

This is a new, experimental "Editorial Board Home" for a given topic. It is intended to provide a single place for maintainers and editorial board members to find out key information about their topic and identify action items.

Editorial Board

Christopher Barnett Simon Bray Tharindu Senapathi Björn Grüning

Action Items

Item	Status	Why you should do this
Summary	Done ✅	Provide a sufficiently detailed summary of the topic to let learners know what they're learning about in this topic.
Sufficient Editorial Board Members	Done ✅ (4 members)	Having multiple people sharing the burden of being responsible for a specific topic can reduce board member burn-out in the long term.
Enable Subtopics	Pending ❌	Subtopics help organize the content and make it easier to navigate.
Annotate Funders	Done ✅ (1 funders)	By annotating the funders of your topic's materials, you make it easier to write your grant reports later
Learning Pathway CTA	Pending ❌	By providing a Learning Pathway CTA, we can help guide learners to the best resources for learning about this topic.

Topic Materials

Material	Contributions v2 help	Pre-requisites help	Follow up trainings	Data on Zenodo	Notebook	Server Compatibility
Analysis of molecular dynamics simulations	❌	✅	✅	✅	❌	View
Data management in Medicinal Chemistry	✅	✅	✅	✅	❌	View
High Throughput Molecular Dynamics and Analysis	❌	❌	❌	✅	❌	View
Protein target prediction of a bioactive ligand with Align-it and ePharmaLib	❌	❌	❌	✅	❌	View
Protein-ligand docking	❌	❌	❌	❌	❌	View
Running molecular dynamics simulations using GROMACS	❌	❌	✅	✅	❌	View
Running molecular dynamics simulations using NAMD	❌	✅	✅	✅	❌	View
Setting up molecular systems	❌	✅	✅	✅	❌	View
Virtual screening of the SARS-CoV-2 main protease with rxDock and pose scoring	❌	✅	❌	✅	❌	View

Topic Workflows

Material	Workflow	Updated	Version	Tests	Reports	Comments
Analysis of molecular dynamics simulations	Analysis using MDAnalysis	Dec 21, 2024	1	✅	❌	❌
Analysis of molecular dynamics simulations	Simple Analysis	Dec 21, 2024	5	✅	❌	❌
Data management in Medicinal Chemistry	Data management in Medicinal Chemistry workflow	Dec 21, 2024	1	✅	❌	❌
High Throughput Molecular Dynamics and Analysis	Workflow constructed from history 'Hsp90-MDAnalysis'	Dec 21, 2024	2	❌	❌	❌
High Throughput Molecular Dynamics and Analysis	MD protein-ligand workflow (from PDB structure)	Dec 21, 2024	2	❌	❌	❌
Protein target prediction of a bioactive ligand with Align-it and ePharmaLib	Zauberkugel	Dec 21, 2024	1	❌	❌	❌
Protein-ligand docking	CTB Workflow	Dec 21, 2024	4	❌	❌	❌
Running molecular dynamics simulations using GROMACS	GROMACS Training Workflow	Dec 21, 2024	7	✅	❌	❌
Running molecular dynamics simulations using NAMD	MD NAMD	Dec 21, 2024	4	❌	❌	❌
Running molecular dynamics simulations using NAMD	NAMD MD From CHARMM GUI	Dec 21, 2024	4	❌	❌	❌
Virtual screening of the SARS-CoV-2 main protease with rxDock and pose scoring	Virtual screening of the SARS-CoV-2 main protease with rDock and pose scoring	Dec 21, 2024	3	❌	❌	❌

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TODO once this is merged: https://github.com/galaxyproject/training-material/pull/4963

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