Computational Protein Binding

Why it is important to know this material? The computational approach to protein binding has become a crucial methodology in drug design and discovery, with a special focus on the virtual screening of drug candidates. What is the key idea? The key idea is to use the molecular docking and dynamics simulations to evaluate the affinity of proteins with ligands and biomacromolecules. What is necessary to know already? It is required to have a solid background in the protein binding mechanisms and thermodynamics and in molecular dynamics simulations (theory and applications).