BindFlow
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
Computational biophysics · Saarbrücken
Hi, I’m Alejandro. I simulate molecules to understand life and design better medicines.
Things I build
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moldrug
A Profile-Restrained Chemical Space Navigator for Drug Design and Other Adventures.
Research
All publications Recent publications
BindFlow: a free, user-friendly pipeline for absolute binding free energy calculations using free energy perturbation or MM(PB/GB)SA
Journal of Chemical Theory and Computation · 2026
Notes & how-tos
All posts Writing
🛑 How to stop Ollama auto-launching on Mac — even when it’s NOT in Login Items
If Ollama keeps opening at login but doesn’t appear in System Preferences → Users & Groups → Login Items, here’s what’s really going on
🐒 Monkey Patching with Context Managers — Python Clean Hack
Sometimes you need to override the behavior of a library function temporarily—maybe to fix a bug, tweak behavior, or experiment—without editing its source code.
ADFRsuite on MacOS
Installing and using ADFRsuite on MacOS