301232 VO Computational Structural Biology (2025S)

Computational methods have become an indispensible part of modern structural biology and biophysics research. In this course, we will introduce the fundamentals of modeling of biological structures and their dynamics at the level of individual molecules and with the aid of physico-chemically realistic models. Topics include: principles of molecular dynamics and Monte Carlo simulations of biomolecules, development and application of force fields, treatment of solvent and electrostatics, computational techniques for the refinement of biomolecular structures, free-energy calculations and protein structure prediction. In case of interest, students are encouraged to also take the practical exercises that complement this course, UE 301236-1 (UE zur computergestuetzten strukturellen Biologie).