Luan Martins
Drug Hunter at AQEMIA
Paris, Ile-de-France
Summary
👤
Senior🎓
Top SchoolLuan Martins is a computational chemist and drug hunter with nine years of experience combining advanced molecular simulation, QM/MM, and ML with hands-on experimental validation to drive small-molecule discovery. He holds a PhD in Bioinformatics and completed a doctoral stay at UCSF, and has authored/co-authored ten high-impact papers while moving between academia and industry roles including postdocs and independent consulting for a mid-sized East Coast pharma. Luan develops practical tools to accelerate discovery—he’s the author of PyAutoFEP, an open-source automated free energy perturbation workflow for GROMACS—and now applies that expertise at AQEMIA in Paris. Known for benchmarking computational models directly against experimental data, he blends rigorous method development with pragmatic deployment to impact real drug projects.
8 years of coding experience
2 years of employment as a software developer
Doctor of Philosophy - PhD, Bioinformatics, Doctor of Philosophy - PhD, Bioinformatics at Universidade Federal de Minas GeraisDoctoral Stay, Pharmaceutics and Drug Design, Doctoral Stay, Pharmaceutics and Drug Design at University of California, San Francisco
Portuguese, English, Spanish
Github Skills (47)
3d-rendering10
sampling10
avogadro10
chemistry10
rendering9
open-science9
visualization9
simulation9
computational-chemistry9
rdkit9
cheminformatics9
opengl9
bioinformatics9
modeling9
scientific-visualization8
Programming languages (6)
Github contributions (5)
luancarvalhomartins/PyAutoFEP
Jan 2021 - Jan 2023
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
Contributions:79 commits, 3 PRs, 68 pushes in 1 year 11 months
gromacssampling-methodsenhanced-samplingintegratingsampling
lmmpf/PyAutoFEP
Jun 2021 - Nov 2022
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
Contributions:15 commits, 1 PR, 17 pushes in 1 year 4 months
gromacssampling-methodsenhanced-samplingintegratingsampling
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