Computational enzyme design

NAISS 2023/5-395


NAISS Medium Compute

Principal Investigator:

Per-Olof Syrén


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10602: Biochemistry and Molecular Biology



The main goal of this research project is to develop enzymatic production processes for platform chemicals aligned with the 12 principles of green chemistry. This goal will be achieved by computational modelling-guided enzyme redesign of key biocatalysts for specific reactions. Computational chemistry dates back to the early 20th century. Since the beginning, computers have played an ever-increasing role in understanding complex biological processes. Recent years have seen exponential improvements in the computational power coupled with advanced computational methods and algorithms, allowing us to approach more challenging aspects of chemistry and biology, such as simulating the remarkable biochemical reactions performed by glycosyl transferases Our lab (Per-Olof Syrén’s research group) at Royal Institute of Technology (KTH) focuses on development of computational enzyme design methods to enable selective biosynthesis of small-molecule leads and functionalization of oligomers and polymers with applications in fine chemicals, flavors and fragrances, and pharmaceuticals. In order to address these challenges, we will develop and apply various computational approaches herein such as: (i) bioinformatics-based enzyme engineering, (ii) elucidating the mechanism of biocatalysis, (iii) computational protein evolution and (iv) free energy calculations The insights provided by these computational methods then can be used to mimic and manipulate the properties of the biological systems to unlock biotechnological applications ranging from developing a new drug to the development of novel biocatalysts.