In the first part of the course, students will be introduced to Statistical Mechanics and the molecular or atomistic basis for thermodynamics will be considered. In particular, the statistical basis of entropy will be explained and the concepts underpinning the derivation of the Boltzmann distribution will be outlined. The key role of the partition function in linking microscopic properties associated with, for example, molecular rotation and vibration to macroscopic thermodynamic properties will be explored and applied to the calculation of equilibrium constants and in transition state theory.
In the second part of the course, the use of computational chemistry in the modern drug design process will be discussed, covering force field calculations, molecular dynamics, molecular docking, QSAR (Quantitative Structure Activity Relationships) and pharmacophores.