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MDRepo

@mdrepo.bsky.social

MDRepo is an open, community-contributed repository of molecular dynamics simulations for proteins

MDRepo @mdrepo.bsky.social · 03/09/2026

MDRepo is has exceeded 500K individual open access #MolecularDynamics trajectories and is rapidly approaching 80,000 entries. We've received submissions containing ~20k entries and others with just a few - all contributions are welcome!

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MDRepo @mdrepo.bsky.social · 03/09/2026

PLAS-20k (www.nature.com/articles/s41597-023-02872-y) introduced nearly 100,000 simulatons over close to 20,000 protein-ligand systems, intended for training AI binding inference models. We've worked with the PLAS-20k creators to make them available in mdrepo.org.

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MDRepo @mdrepo.bsky.social · 20/08/2026

We agree with all of our heart

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MDRepo @mdrepo.bsky.social · 17/08/2026

mdrepo.org now has its own account (that's me!) Follow the account for updates on content and functionality.

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MDRepo @mdrepo.bsky.social · 14/08/2026

Dynamic PDB (arxiv.org/abs/2408.12413) ran 1-µs all-atom MD on ~12,600 PDB structures, and has released ~3,300 so far, downsampled to 1 ns frame spacing. Those are now available in mdrepo.org. We'll expand coverage as the remainder are released, with links out to the full-resolution trajectories.

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MDRepo @mdrepo.bsky.social · 12/08/2026

mdrepo.org is also designed to support user-contributed data. We currently host a few thousand user-contributed entries, with a lot more in flight. Add yours to the growing list, so others can see and use your data! mdrepo.org/faq

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MDRepo @mdrepo.bsky.social · 12/08/2026

Status update for mdrepo.org We've ingested the mdCATH dataset: 26,990 replicate sets (5,398 CATH domains, each at 5 temps). A couple examples: mdrepo.org/explore/MDR0... mdrepo.org/explore/MDR0... We now provide easy access to data from mdCATH, MISATO, ATLAS, and GPCRmd; more coming soon.

mdrepo.org

MDRepo

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MDRepo @mdrepo.bsky.social · 12/08/2026

It's the moment the whole world has been waiting for! the MDRepo bluesky account is here. We'll give occasional updates about the status of MDRepo - what notable new data have made their way into the system, what new features are available, etc. For starters: we now have >50,000 replicate sets

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