From target to publication-ready insight.
Molecular docking, molecular dynamics, DFT and machine learning, run by a PhD and Postdoctoral Researcher at Universitat Autònoma de Barcelona, with the same rigor I apply to my own peer-reviewed work.
Molecular Docking & Virtual Screening
Protein and ligand preparation, docking or screening of compound libraries, and binding-mode analysis with clear 2D/3D interaction figures.
Molecular Dynamics & Enhanced SamplingExample output
Replicated MD of protein–ligand complexes (RMSD, RMSF, H-bonds, PCA, DCCM, free-energy landscapes), plus accelerated, steered and random-acceleration MD (RAMD) for rare events such as ligand unbinding.
DFT Calculations
Molecular DFT (geometries, frequencies, HOMO–LUMO, MEP, IR/UV-Vis, reaction energies) and periodic DFT (band structure, DOS, charge density, adsorption).
Machine Learning & QSARExample output
Curated bioactivity data, cross-validated classification and regression models (ROC, confusion matrix, applicability domain) and SHAP-based interpretation.
Protein Modeling & Protein–Protein Docking
Building and validating protein structures, and modeling protein–protein and protein–peptide complexes with interface analysis.
Network Pharmacology & BioinformaticsExample output
Multi-target analysis of natural products and drug candidates, from target identification to pathway enrichment.
Target & ligands
Structure selection, homology models, protonation and ligand preparation
Docking
Binding modes, ensemble docking or library screening
MD simulation
Replicated runs, plus accelerated, steered or RAMD for rare events
Free energy & QM
MM-PBSA/GBSA, free-energy landscapes, DFT where it matters
Report
Figures, methods section and all files, ready for your manuscript
Share your project
Your target, compounds and research question. NDAs are welcome.
Get a clear plan
I propose the right methods, scope, timeline and a fixed price.
Receive your results
Publication-ready figures, a written report with a methods section, and all input and output files.
Working with Yassir has been nothing short of outstanding. He is not only highly reliable, but also deeply knowledgeable in the field of computational drug discovery…
Fiverr client · United States
Very competent in molecular docking, with strong technical skills. Also a clear and responsive communicator, delivering quality work on time and showing great professionalism
Fiverr client · MoroccoRepeat client
Yassir did Great work again. Highly recommended
Fiverr client · PakistanRepeat client
Peer-reviewed work using the same methods I offer.
Your study
Every project gets a free scoping call and a fixed quote before work starts. Confidential projects are welcome under NDA.
Small, well-defined jobs can be ordered directly on Fiverr. For larger studies, multi-month collaborations or industry projects, send me a short description and I will reply with a plan and a quote.