The current research is focused on the understanding, prediction, and modulation of interactions involving biological macromolecules from a theoretical perspective. We apply and develop techniques grounded in bioinformatics, computational biology, and computational biophysics, such as docking, molecular dynamics simulations, free energy estimations, and methods to characterize the flexibility of protein and RNA structures. These techniques are applied for enzyme optimization (“how to arrive at biocatalysts that are efficient enough for industrial applications”) and to characterize and utilize proteins as targets and substrates (‘biologics’), which provides a link to medical applications.
The technologies available in the Gohlke group allow analyzing the structure, dynamics, and energetics of biomacromolecules and biomacromolecular complexes. With respect to BioSC and the QT Structural biology, this enables I) to simulate macromolecular conformational changes that occur on timescales up to multiple microseconds by molecular dynamics simulations or even longer time scales by using coarse-grained simulation techniques; II) identify structural and energetic weak spots in biomacromolecular structures, which can guide experiments when it comes to stabilizing enzymes for industrial applications; III) the prediction of small-molecule/protein and protein/protein complex structures to help with structure elucidation.