Praktikum Protein- und Wirkstoffmodellierung

What it is about

You will learn central computer-aided methods of drug and protein modeling and applying them — from the representation of small molecules through docking and pharmacophore models to protein structure prediction and molecular dynamics. In the end you can independently use appropriate software, run simulations and interpret the results professionally.

What you will be able to do

• Analyze chemical space
• Develop pharmacophore models
• Perform ligand-protein docking with different software
• Design a virtual screening pipeline
• Perform molecular dynamics simulations
• Conduct basic analyses of MD trajectories

What the module consists of

• Lecturesintroduce the theory and applicability of the respective topics
• Tutorialshows the workflow steps for practical implementation
• Practical exercisesyou perform simulations and analyses under guidance (learning-by-doing)

Teaching method

• Frontal lectureconveys the theoretical fundamentals
• Tutorials and step-by-step instructionsshow the concrete workflows for carrying out the exercises
• Individual and team exercises (think-pair-share, sandwich method)enable both individual work and comparison of different methods in a team
• Experimental learning / learning-by-doing (Kolb)practical execution and reflection promote skills and conceptual understanding
• Final reportserves the evaluation and reflection of what has been learned