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I will perform molecular docking, MD simulation, and admet analysis
molecular docking, MD simulation, drug discovery, GROMACS, AutoDock Vina, ADMET,
molecular docking, MD simulation, drug discovery, GROMACS, AutoDock Vina, ADMET,
computational chemistry, bioinformatics, virtual screening, homology modeling
À propos de ce service
Hi there,
I'm a researcher specializing in bioinformatics and computational chemistry. If you need molecular docking, molecular dynamics (MD) simulations, or ADMET profiling for your research project, thesis, or paper, I can help you set it up and run it.
I run simulations using high-performance cloud GPUs (mainly GROMACS and AutoDock Vina) to deliver fast and accurate results.
What I can help with:
Molecular Docking: Protein-ligand docking (AutoDock Vina, PyRx), site-specific or blind docking, virtual screening, and pose visualization (PyMOL/Discovery Studio).
MD Simulations: System setup, equilibration, and production runs (10ns to 100ns+) in GROMACS or NAMD. I'll analyze RMSD, RMSF, Rg, SASA, hydrogen bonds, and MM-PBSA binding energy.
ADMET & Drug-likeness: SwissADME/pkCSM profiling and Lipinski's Rule of Five filters.
Homology Modeling: 3D protein structure modeling (SWISS-MODEL/Modeller) and validation.
What you'll receive:
A clean, professional results report with publication-ready figures.
All raw output files (.pdbqt, .gro, .xtc, .xvg, etc.) for your records.
A written methodology section that you can easily format for your paper or thesis.
