Computational enzyme design
Title: Computational enzyme design
SNIC Project: SNIC 2022/5-49
Project Type: SNIC Medium Compute
Principal Investigator: Per-Olof Syrén <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2022-02-01 – 2023-02-01
Classification: 10407 10602


The main goal of this research project is to develop enzymatic production processes to enable generation of specific functional oligosaccharides for applications in health-related food products. This goal will be achieved by computational modelling-guided enzyme redesign of key glycosyl transferases 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 and functionalization of oligomers and oligosaccharides 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.