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I will do molecular docking and MD simulations
About this Gig
As a founder and CEO of DockDynamics, I provide expert-level molecular docking and molecular dynamic (MD) simulations to support computational drug discovery projects. If you are looking for an expert drug designer, you are at the right place. I will help you with drug and vaccine design-related projects. As a professional bioinformatician, I deliver reproducible, reliable, and publication-ready results.
Tools and Resources:
Protein-ligand docking (AutoDock Vina, PyRx, MOE)
MD simulations (GROMACS/AMBER/NAMD)
Interaction and stability analysis (RMSD, RMSF, Rg, SASA, PCA, DCCM, MMGBSA)
Energy calculations and visualizations (PyMOL, Chimera, Discovery Studio, LigPlus).
ADMET and RO5 analysis (SwissADME, AdmetSAR, ProTox-II)
Includes detailed reports, plots, and reproducible scripts (on request).
Why choose me?
1. Quick order delivery
2. Revisions
3. 100% client satisfaction
4. Full money-back guarantee
5. Affordable Rates
Feel free to contact me for order customization.
My Portfolio
FAQ
What input files do you need from me?
Typically, I need your protein structure (PDB format) and ligand(s) in MOL2/SDF/PDBQT format.
What software do you use?
I use AutoDock Vina, PyRx, MOE for docking, and NAMD, GROMACS (or AMBER upon request) for MD simulations. Visualizations are created using PyMOL, Chimera, or VMD.
Can you perform simulations for any target protein?
Yes, as long as a valid 3D structure is available (PDB or homology model), I can run docking and MD simulations for it.
Will I receive a report?
Yes, every simulation package includes a detailed PDF report with methods, results, plots (e.g., RMSD, RMSF), and binding visuals.
Are these results suitable for publication or thesis work?
Absolutely, I provide publication-ready visuals and data.
Is my data kept confidential?
Yes. Your data is fully confidential, and sign nondisclosure agreement (NDA) if you demand.
