Alek Kovalenko

This looks really cool! I shall give it a try soon

16.02.2026 10:02 — 👍 1    🔁 0    💬 0    📌 0

GitHub - maxall41/RustSASA: A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm. A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm. - GitHub - maxall41/RustSASA: A Rust library for calculating the SASA fo...

The find of the week for me is RustSASA.
So fast and easy to use!

I had to work around with `rust-python-sasa` instead of using `MDAnalysis`, because I work with coarse-grained systems in MARTINI. But even then, it gave me ~6x speed-up on my analysis🙌

github.com/maxall41/Rus...

06.02.2026 15:22 — 👍 2    🔁 0    💬 1    📌 0

Hopefully soon! We are writing-writing 📝

12.02.2025 20:03 — 👍 1    🔁 0    💬 0    📌 0

Very exciting to talk at the OxBacNet meeting held at @dunnschool.bsky.social

Summarising mine and @sykhalid.bsky.social collaboration with @augustsilale.bsky.social to investigate a new ExbBD motor structure using molecular dynamics (foreshadowing the manuscript in preparation)

12.02.2025 16:58 — 👍 12    🔁 3    💬 2    📌 1