Introduction to algorithms with a special focus on chemistry:Design of algorithms, data structures and modern C++, search and sort algorithms, graph algorithms, numerical algorithms, algorithms in cheminformatics and bioinformaticsProgramming language: C++

The lecture series introduces methods and applications in cheminformatics and computer-aided drug design. The topics cover molecular representations (2D & 3D), fingerprints and similarity, basics of machine learning, ligand-based and structure-based virtual screening. Theoretical concepts and algorithms presented are illustrated by practical applications and case studies.Progr. language: Python

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).

The lecture series provides an introduction to computer applications in medicinal chemistry. The topics cover molecular representations and similarity, ligand-based virtual screening, and structure-based virtual screening. All theoretical concepts and algorithms presented are illustrated by practical applications and case studies

Seminar series covering current developments in Physical Chemistry

Principles and applications of statistical mechanics and equilibrium molecular dynamics, Monte Carlo simulation, stochastic dynamics and free energy calculation.Exercises using a MD simulation program to generate ensembles and subsequently calculate ensemble averages.