Use of molecular modelling for biochemical application scenarios

Creating models, performing simulations and analysing data are among the most important tools of modern science. Where paper, tables and physically constructed models were once used, powerful computers and specialised algorithms are now available. They enable us to better understand complex phenomena in chemistry, biology and engineering and to gain new insights.

Physics-based models provide precise insights, from quantum mechanical calculations of tiny molecules to molecular dynamics simulations of large biopolymers. In addition, data-driven methods and machine learning are opening up new avenues by identifying patterns in large amounts of data and enabling predictions.

The group's of research include:

• Force field optimisation,
• Myosin and actin proteins,
• Protein ion channels,
• Material modelling,
• Molecules in virtual reality (VR) and
• Conformations of small molecules.

Techniques used:

• Quantum mechanics
• Molecular dynamics
• Machine learning
• Visualisation algorithm

The UMMBAS project (‘Use of molecular modelling for biochemical application scenarios’) was funded by the Ministry of Culture and Science of North Rhine-Westphalia until June 2025 (FKZ 005-2302-0023).