I will perform molecular docking simulations for your compounds

Using your preferred target proteins, I will provide 3D and 2D models of your compound and a positive control, based on the least binding energy from molecular docking simulations. I will draw structures using ChemDraw or Avogadro to create input files for optimization or docking. For simple molecules, I will optimize the geometry with Gaussian before docking. During the docking simulations, I will analyze binding sites, evaluate binding affinity, and identify the best binding pose. I will also validate my docking method to ensure accurate results. This service is ideal for researchers, drug designers, and chemists who need reliable molecular models, optimized compounds, and docking results for drug design and optimization.