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Alek Kovalenko

@alekkov.bsky.social
47 followers 66 following 28 posts

PhD student in Biochemistry at Khalid Lab University of Oxford, St Anne's College Molecular Dynamics and research software development

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Alek Kovalenko @alekkov.bsky.social · 30/09/2026
✅ Creates a directory structure (e.g. data, scripts, simulations etc.). ✅ Interactive template files selection (e.g. force fields and mdp bundles). ✅ Runs venv to create a new Python environment for the project with requested libraries. ✅ git init a new repository in the project directory.
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Alek Kovalenko @alekkov.bsky.social · 30/09/2026
Quick start a new Molecular Dynamics/Computational Biology project using my cookiecutter template. This template is tailored to my work style, but you can fork and flexibly reorganise it to your liking and needs! github.com/Aleksandr-bi...
github.com
GitHub - Aleksandr-biochem/md_project_cookiecutter: A cookiecutter template for a Molecular Dynamics simulation project
A cookiecutter template for a Molecular Dynamics simulation project - Aleksandr-biochem/md_project_cookiecutter
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Alek Kovalenko @alekkov.bsky.social · 08/08/2026
github.com/Aleksandr-bi...
github.com
GitHub - Aleksandr-biochem/qr_generator: Free-to-use lightweight QR code generator with backend in Rust compiled to WebAssembly.
Free-to-use lightweight QR code generator with backend in Rust compiled to WebAssembly. - Aleksandr-biochem/qr_generator
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Alek Kovalenko @alekkov.bsky.social · 08/08/2026
Been getting progressively annoyed with looking for a QR-code generator whenever I need one for a presentation or a poster. So now I have my own: aleksandr-biochem.github.io/qr_generator/ And you can bookmark and use it too. No cookies, no ads. Just get your code and go on with your day!
aleksandr-biochem.github.io
QR Generator
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Alek Kovalenko @alekkov.bsky.social · 28/07/2026
It looks like we are past the point of strict disclosure of LLM use in academic writing… I just wish so badly that there was at least some sort of “human-written” badge for papers. I so yearn for texts written by humans🥲 let’s glamorise that
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Alek Kovalenko @alekkov.bsky.social · 21/07/2026
3) Don't get me wrong, I think that if you are a professional MD researched you 𝐡𝐚𝐯𝐞 𝐭𝐨 work with command-line tools and know them inside out. But ultimately, this is so that we can create methods and tools (which btw can be contributed to Galaxy!) for other researchers to trust and use easily.
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Alek Kovalenko @alekkov.bsky.social · 21/07/2026
2) Coupled with emerging solutions for Molecular Dynamics data sharing (MDDB, Zarrtraj, MDrepo etc.) this can boost re-use, big studies, and FAIR practices in the field
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Alek Kovalenko @alekkov.bsky.social · 21/07/2026
I will definitely try to implement and try these out in some projects. Instant thoughts: 1) This can be so beneficial for accessibility of molecular simulation methods and tools
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Alek Kovalenko @alekkov.bsky.social · 21/07/2026
Genuinely wowed by the plethora of tools for molecular simulation and structural analyses. This can seemingly enable both multistep analyses of the existing MD data and end-to-end simulation and analysis workflows. Check out the options at galaxy-main.usegalaxy.org via Tools > ChemicalToolBox
galaxy-main.usegalaxy.org
Galaxy
Galaxy is a community-driven web-based analysis platform for life science research.
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Alek Kovalenko @alekkov.bsky.social · 21/07/2026
I've just rediscovered Galaxy in a new way thanks to this paper: journals.plos.org/ploscompbiol... Even as someone with two qualifications in Bioinformatics, I used to think that Galaxy is mostly useful for sequence-oriented projects. Looks like much have happened since I learned about it.
journals.plos.org
Ten common misconceptions about Galaxy (and why they are wrong!)
Author summary Galaxy is a free, community-built web interface that helps scientists analyse data in a way that’s easy to use, transparent and reproducible. While it is widely used in biology and othe...
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Reposted by Alek Kovalenko
Roland Dunbrack 🏳️‍🌈 @rolanddunbrack.bsky.social · 07/06/2026
STOP using ipTM for #AlphaFold PPI screens. * Artificially LOW when both full-length proteins have irrelevant, non-binding IDRs/domains. * If one protein is folded & other contains irrelevant IDRs or domains, the score is too HIGH bc of d0. * Use ipSAE or LIS. www.biorxiv.org/content/10.1...
ipSAE vs ipTM for sorting true interactors from non-interactors. ipSAE is better at separating them.Post from "AF Cache: Efficient Pipeline for Running AlphaFold for High-Throughput Protein-Protein Interaction Prediction". Various scores on p53/mdm2 interaction.AlphaFOld ipTM score goes up when extra disorder is added to ONE proten. It goes way down when added to both proteins. Example of KRAS with RAF1 RBD.
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Alek Kovalenko @alekkov.bsky.social · 26/05/2026
Talks from #ColabW26 are now up on youtube! I was especially waiting for the recording of the talk by @malvikasharan.bsky.social This one is easily in my top-5 talks I ever attended. Moving, powerful and stimulating youtu.be/sjmRJQL8PoE?...
youtu.be
What We Carry Forward: Research, Community and Sustainability Under Change - Malvika Sharan
YouTube video by Software Sustainability Institute
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Alek Kovalenko @alekkov.bsky.social · 12/05/2026
✅ Condensed and easy-to-run examples that cover most of Snakemake applications in my (and possibly your) research work. 🐍 Snakemake is a powerful workflow tool that massively increased my productivity and re-use of code across projects.
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Alek Kovalenko @alekkov.bsky.social · 12/05/2026
Have you ever wanted to try Snakemake workflows, but unsure where to start? Or maybe you use Snakemake, but want to interest your colleagues as well? Never heard of Snakemake? You are about to discover something exciting! Take a look at my quick-start tutorial github.com/Aleksandr-bi...
github.com
GitHub - Aleksandr-biochem/snakemake_md_tutorial: A quickstart tutorial on snakemake with sample data
A quickstart tutorial on snakemake with sample data - Aleksandr-biochem/snakemake_md_tutorial
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Alek Kovalenko @alekkov.bsky.social · 11/05/2026
Oh no, I will have to remember 12 characters instead of 4 now…
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Alek Kovalenko @alekkov.bsky.social · 08/05/2026
This is so cool! Efficient sharing of molecular dynamics data is such a lacking element to empower FAIR practices in molecular simulation research
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Alek Kovalenko @alekkov.bsky.social · 06/05/2026
Some slides on the theoretical concepts of workflows were inspired by this wonderful workshop from Archer2 It also has awesome interactive materials on Common Workflow Language and dispe4py! www.archer2.ac.uk/training/cou...
archer2.ac.uk
Workflows
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Alek Kovalenko @alekkov.bsky.social · 06/05/2026
For today’s group meeting I gave a tutorial on workflows and Snakemake for molecular simulations 🙌🏻
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Alek Kovalenko @alekkov.bsky.social · 03/05/2026
"Tragic design" - a book that will help you to learn about better ways to create your software for users www.tragicdesign.com
tragicdesign.com
The Tragic Design Book
Bad design is everywhere, and its cost is much higher than we think. In this thought-provoking book, authors Jonathan Shariat and Cynthia Savard Saucier explain how poorly designed products can anger,...
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Alek Kovalenko @alekkov.bsky.social · 03/05/2026
DIRECT - frameworks for tracking and understanding skills in digital research directframework.com
directframework.com
DIRECT Framework
DIRECT: Digital Research Competencies Framework
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Alek Kovalenko @alekkov.bsky.social · 03/05/2026
Colandr - an open access machine-learning assisted online platform for conducting reviews and syntheses of text-based evidence (e.g. articles, documents, etc...) www.colandrcommunity.com
colandrcommunity.com
Colandr Community
Colandr is powered by machine learning and natural language processing approaches that drive smart-sorting of citations and predictive document classification
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Alek Kovalenko @alekkov.bsky.social · 03/05/2026
Resources and network for knowledge exchange and sustainable collaboration across the UK Digital Research Infrastructure communities www.cake.ac.uk
cake.ac.uk
Computational Abilities Knowledge Exchange
The CAKE NetworkPlus facilitates knowledge exchange and sustainable collaboration across the UK Digital Research Infrastructure (DRI) communities.
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Alek Kovalenko @alekkov.bsky.social · 03/05/2026
With the #ColabW26 I discovered so many cool projects and resources, so I might as well collect some of them in this thread Starting with Air Quality Stripes airqualitystripes.info
airqualitystripes.info
Air Quality Stripes
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Alek Kovalenko @alekkov.bsky.social · 28/04/2026
Kicked off my first SSI Collaboration Workshop as an online participant today! So many stimulating discussions and much food for thought. Stellar job from the organisers. I feel so involved even being so remote in Oxford 🙌🏻 #CollabW26
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Alek Kovalenko @alekkov.bsky.social · 26/04/2026
Having heard updates on this project at many stages from @robbieclark.bsky.social I can say that this is an amazing work. Congratulations to everyone on the team and to Robbie 🎉
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Reposted by Alek Kovalenko
Syma Khalid @sykhalid.bsky.social · 10/03/2026
Our latest paper in which we use multiple force fields to recover various conformations of the ribose transporter from E. coli. The work of DPhil student Nikolai Juraschko and postdoc Florencia Klein Rocha pubs.acs.org/doi/full/10....
pubs.acs.org
Characterizing the Conformational Dynamics of the Ribose Transporter B Protein in Escherichia coli: Enhanced Sampling via Multiple Force Fields
We present a molecular dynamics simulation study of the E. coli ribose transporter protein B (RbsB), a conformationally labile protein found in the periplasm of the bacterium. The ribose transporter e...
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Alek Kovalenko @alekkov.bsky.social · 16/02/2026
This looks really cool! I shall give it a try soon
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Alek Kovalenko @alekkov.bsky.social · 06/02/2026
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...
github.com
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...
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Alek Kovalenko @alekkov.bsky.social · 12/02/2025
Hopefully soon! We are writing-writing 📝
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Alek Kovalenko @alekkov.bsky.social · 12/02/2025
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)
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