Projects
Software and computational tools built for research, teaching and curiosity.
Docking analysis of BRD4 with different ligands
2026Docking of COCONUT compounds against BRD4, with pose analysis and interaction profiling.
- Docking
- Protein–ligand
MD stability analysis of different protein-ligand complex
2026Production Molecular Dynamics Simulation with RMSD/RMSF, hydrogen-bond and contact analysis.
- Molecular dynamics
- Analysis
DFT study of COCONUT database compounds for BRD4
2025Electronic-structure calculations at B3LYP/6-311++G(d,p).
- DFT
- Quantum chemistry
Machine Learning model for Chembl Protein data
2026Studied the behavior of tens of machine learning models on different protein data with IC50
- Machine learning
- Python