Biomolecular Modelling

Course content

Intended learning outcomes:

The students are familiar with modern methods for modelling the structure of biomacromolecules and for simulating their thermodynamic properties. The know empirical force field methods, methods for performing molecular dynamics simulations, as well as modern multicale simulation methods. The students are able to judge the applicability and the limitations of such methods, to choose suitable simulation methods for their own research projects and to perform, analyze, and evaluate molecular dynamics simulations.

Course content:

Introduction to the basics of simulations of biomacromolecules - Born-Oppenheimer approximation, potential energy surface, basics of statistical thermodynamics, empirical force fields and their efficient implementation - geometry optimization, molecular dynamics methods, thermodynamic and static description of (bio)chemical processes, analysis of molecular dynamics simulations, calculation of free energies, multiscale simulation methods - implicit solvent models, coarse-grained models, hybrid QM/MM methods, quantum-chemical embedding methods.

Course information

Code 1413092
Degree programme(s) Chemical Biology, Biochemistry/Chemical Biology/Data Science
Lecturer(s) Prof. Dr. Christoph Jacob
Type of course Lecture
Semester Summer semester
Language of instruction English if requested
Level of study Master
ECTS credits please refer to the module handbook (
Contact person Dr. Linda Teevs, Ilka Schmanteck (