BIO 441E - Modelling in Biological System

Course Objectives

1 - To teach the basics of the quantum mechanics and molecular mechanics methods
2 - To model the structures and reactions of small molecules of biological importance using quantum methods
3 - To study the structures and dynamics of biological macromolecules using molecular dynamics simulations

Course Description

Basic concepts of quantum mechanics; application of quantum mechanics to molecular systems (semi empirical, ab initio, DFT methods); molecular mechanics methods, molecular dynamics simulations, Monte Carlo simulation, conformational analysis, calculation of the geometries and energies of stable molecules and transition structures