Alek Kovalenko
@alekkov.bsky.social
PhD student in Biochemistry at Khalid Lab
University of Oxford, St Anne's College
Molecular Dynamics and research software development
University of Oxford, St Anne's College
Molecular Dynamics and research software development
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...
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...
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...
github.com
February 6, 2026 at 3:22 PM
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...
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...
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)
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)
February 12, 2025 at 4:58 PM
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)
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)