The focus of part I of the case study course lies on the literature-based comparison of chemical process alternatives. Based on this compilation and selected quantitative as well as qualitative measures, a process assessment and comparison is conducted. A basic flowsheet is then generated, and mass and energy balances are performed to carry out a preliminary economic and environmental assessment.

Molecular models, classical force fields, configuration sampling, molecular dynamics simulation, boundary conditions, electrostatic interactions, analysis of trajectories, free-energy calculations, structure refinement, applications in chemistry and biology. Exercises: hands-on computer exercises for learning progressively how to perform an analyze classical simulations (using the package GROMOS).

Students learn how to effectively retrieve, critically judge, analyze, and manage scientific information – important skill sets in chemistry and life sciences where scientists need to deal with vast amounts of information. The course, using practical examples, also covers scientific writing, visualizations, science communication and state-of-the-art technologies such as AI, text and data mining.

This introductory class provides an overview of the basic scientific writing techniques and a guideline to presenting scientific data, together with guided exercises and hands-on training. It is devised to accompany the research projects within the curriculum of the MSc in Pharmaceutical Sciences.