I will perform molecular docking and virtual screening studies
Molecular Docking DFT and MD Simulation Specialist
About this Gig
I will perform molecular docking or a focused virtual-screening workflow for protein-ligand studies and deliver transparent, organized results.
Work can include receptor and ligand preparation, binding-site definition, docking setup, redocking or control validation when suitable, pose ranking, interaction analysis, 2D/3D binding visuals, and a concise methods/results report. For screening projects, the final compound count and filtering workflow will be agreed before ordering.
Please message me first with the protein structure or PDB ID, ligand files or library size, known binding-site residues or reference ligand, preferred software if any, and the aim of the study. Docking scores are comparative computational estimates and are not experimental proof of biological activity.
FAQ
How is the binding site selected?
I use a co-crystallized ligand, literature residues, or a site you supply. I confirm the target site with you before production docking.
