I will do docking, MD simulation, dft and toxicity for drug design

Need a complete in-silico drug-design study without juggling three freelancers? I run the entire computational pipeline in one place.

What I do:

- Molecular Docking protein-ligand and protein-protein docking (AutoDock Vina, AutoDock, HADDOCK-style workflows), binding affinity, and 2D/3D interaction analysis.

- Molecular Dynamics (MD) any ns simulations in Gromacs, Desmond, Amber, NAMD, LAMMPS, OpenMM, Genesis, with RMSD, RMSF, radius of gyration, H-bond, and stability analysis with Post MD analysis to validate your docking poses.

- Toxicity & ADMET drug-likeness (Lipinski/Veber), absorption, distribution, metabolism, hepatotoxicity, and LD50/toxicity-class prediction.

DFT by gaussian

You receive: all result files, high-resolution publication-ready figures, and a clearly written report you can drop straight into a thesis or manuscript.

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