Molecular Docking and Dynamics Simulations

Molecular Docking is an informatics technique used to identify inter-molecular interactions, usually with biomolecular structures. AutoDock is one of the most popular software suite which provides fairly accurate estimates and many tools to customize your docking protocols. In this workshop, we will learn about the complete set of tools available with AutoDock which includes AutoDock for standard docking, AutoDock vina for virtual screening, AutoDockFR for flexible receptor docking, AutoDockCrankPep for protein-peptide docking. It also includes some useful tools for analysis and binding site prediction.

Molecular Dynamics Simulations are key to understand the dynamics of molecular interactions and refine the molecular docking results for better analysis. In tis course, we will learn about molecular dynamics of protein and protein-ligand systems using Gromacs MDS suite.