
Learn to download and install Schrodinger's Desmond module for molecular dynamics simulations, configure licensing, GPUs, and launch Maestro for running and analyzing results.
Learn how to prepare a protein for molecular dynamics, including importing the PDB, adding hydrogens, removing unwanted water, repairing missing residues, minimizing clashes, and optimizing the structure for MD simulations.
Analyze trajectory outputs from molecular dynamics simulations to assess simulation quality, energy stability, and protein-ligand interactions, while monitoring temperature, pressure, and volume for reliable results.
A perfect course for Bachelors' / Masters' / PhD students who are getting started into computational drug discovery and aware of the In silico drug discovery basics. By the time you complete this course, you will be equipped with the knowledge required to execute molecular dynamic simulations on your own starting from setting up the software to analyzing results.