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.
Peer-reviewed work using the same methods I offer.
Indicative estimate
Indicative starting prices for well-defined academic projects. You always get a fixed quote before any work starts. Industry and confidential projects are quoted separately.
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.