Computational Pharmaceutics

In the course, different simulation and modelling techniques (such as molecular dynamics, Monte Carlo, dissipative particle dynamics, and lattice-Boltzmann methodology) are studied, and how these can be used in the process of drug development. Examples include how in silico methods can be used for efficient design and understanding of pharmaceutical formulations e.g. biological drugs, and how modelling and simulation thereby can be used as a means toward less trial-and-error and more knowledge-based formulation development. The course contains a basic understanding of physics-based simulation and modelling methodology, applicable to pharmaceutical and biological problems. In the course, the mathematical foundations for the lattice-Boltzmann method are presented, which is a way to model pharmaceutical systems at the intersection between individual molecules and macroscopic variables. Lattice-Boltzmann is applied later in the course to e.g. study the diffusion of drugs, formulation components and delivery systems under the influence of different external forces. Further, an understanding is built during the course of the differences and similarities that exist between different simulation and modelling techniques, and examples are used to illustrate how the choice of a particular approach affects the conclusions that can be drawn around a specific pharmaceutical question. A particular emphasis during the course is on physics-based modelling and simulation of orally administered drugs, especially therapeutic macromolecules such as peptides and proteins. These are studied both with and without any delivery system, to understand how innate molecular properties affect them and their interactions with each other (binding, structural changes), and also how such properties affect interactions with formulation components (e.g. permeation enhancers), and finally how these processes are affected by e.g. concentration gradients and the surrounding physiology.