Computational chemistry is a branch of chemistry that studies the structure and function of molecules as well as their interactions using computer simulations. The purpose of this seminar is to provide an introduction to the basic concepts and methods of computational chemistry applied to biochemistry, such as quantum mechanics, molecular dynamics, molecular docking, and hybrid quantum mechanics/molecular mechanics methods. Moreover, we will demonstrate how computational chemistry can be used to propose enzyme reaction mechanisms, determine the enantioselectivity of enzymes, and design drugs.
