Tools & Software

Built for the community

Alongside my research, I develop open-source tools and web applications to help my students or other labs analyze their data and visualize their results. Everything below is open source and hosted under my Github account.

Featured · Most cited

TTClust

A versatile molecular simulation trajectory clustering program with graphical summaries — for Amber, GROMACS, CHARMM, NAMD, PDB and more. Developed during my PhD, now widely used by the scientific community.

TTClust
Browser tools hosted on this very site (and on GitHub Pages).

Web applications

ORF1viewer · web app

Interactive viewer for AlphaFold models of the hepatitis E virus replication polyprotein (ORF1), across HEV species and genotypes.

Open app ↗ Source ↗
af3_analysis · web app

Analysis and visualization of AlphaFold3 results — ipSAE score calculations, per-residue and per-chain plots, and filtering to AlphaFold-only models.

Open app ↗ Source ↗
afbuilderjson · web app

Build AlphaFold3 and Boltz-2 JSON/YAML input files in your browser, with support for many PTMs (including s-farnesyl-l-cysteine).

Open app ↗ Source ↗
MD step calculator · web app

Convert between simulation steps, timesteps and simulated time — quick unit math for molecular dynamics.

Open app ↗ Source ↗
UniProt → FASTA · web app

Fetch sequences from UniProt, and copy multiple sequences in a single FASTA file.

Open app ↗ Source ↗
Simulation & analysis

Molecular dynamics toolkit

protocolGromacs · Shell

Automatic GROMACS protocol from preparation to production, with ligand parametrization integrated (via acpype).

GitHub ↗
SMDAGui · Python

Simple Molecular Dynamics Analysis graphical interface — a friendly front-end to MDTraj to generalize MD analysis.

GitHub ↗
Structure prediction

AlphaFold & co

AFToolkit · Jupyter

Personal toolkit of scripts and notebooks for AlphaFold: batch analysis, statistics and visualizations of predictions.

GitHub ↗
alphasub · Python

Submission server for ColabFold (AlphaFold) developed for the I2BC institute — queue-based, multi-user prediction runs.

GitHub ↗
Structural biology

Utility scripts

MRCcleaner · Python

Correct MRC files with an FFT shift and mirror transform to get fully symmetrical, spherical density maps.

GitHub ↗
RSPFilter · Python

Homogeneous filtering of RELION star particle files based on rotation and tilt angles.

GitHub ↗
screening_protocol · Jupyter

Automated docking screening protocol with AutoDock-GPU.

GitHub ↗