Lab for Computational Molecular Engineering

Welcome to our group!

We focus on developing and applying computational tools for understanding and designing molecular systems and materials. We are driven by intellectual curiosity and a desire to contribute to the development of new technologies aimed to tackle societal challenges.

Using molecular dynamics and Monte Carlo simulations, we study systems with the prime objective of mapping and understanding their structure-dynamics-function relationships. To do this, we employ, develop and combine Physics-, Chemistry- and Artificial Intelligence-based tools.

To apply our methodology in the real world, we collaborate with experimental and industrial partners. Projects of current interest lie within the fields of drug and protein design, smart structural materials, polymer design, and next generation solar cells and batteries.