Data-integrated simulation of enzymes

Integration of molecular simulation of enzymes, kinetic modelling of biocatalytic reactions, and experimental data.

In the framework of the Cluster of Excellence SimTech,we develop and apply an integrated simulation approach to model biochemical and biophysical properties of enzymes in aqueous and non-aqueous solvents: solubility, stability, and enzymatic function.

In the project, scale bridging between the molecular model on microscopic scales and kinetic and thermodynamic models on macroscopic scales will be achieved by methods such as enhanced sampling, biased simulations, forward flux simulations, and kinetic modeling. In addition, data-driven methods such as Markov State Models to analyse trajectories will be implemented. Experimental data on the thermodynamics of solvent mixtures and on enzyme kinetics will be used to enrich the models, and models will be used to design new experiments and to generate experimental data, thus bridging between the data-rich regime of molecular and kinetic models and the data-poor regime of thermodynamic and biocatalytic experiments.

Project Members

This picture showsHenrique Carvalho

Henrique Carvalho


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