Fahmi Himo

Department of Chemistry, Arrhenius Laboratory, Stockholm University, Sweden - Himo Group

Quantum Chemical Modeling of Enzyme Enantioselectivity

Abstract

With density functional theory methods, it is today possible to design large models of enzyme active sites and investigate detailed reaction mechanisms and origins of various selectivities with high accuracy. Indeed, many mechanistic problems have been addressed and solved for a wide range of enzymes using the so-called quantum chemical cluster approach. We have in recent years employed this methodology to study enzymes of biocatalytic interest, with particular focus on enzymes utilized in asymmetric synthesis.[1-3] This talk will give a brief account of the cluster methodology and discuss recent examples of relevance for enantioselective biocatalysis.

References

[1] Xiang Sheng, Fahmi Himo The Quantum Chemical Cluster Approach in Biocatalysis Acc. Chem. Res. 2023, 56, 938–947.

[2] Xiang Sheng, Fahmi Himo Mechanisms of Metal-Dependent Non-Redox Decarboxylases from Quantum Chemical Calculations Comput. Struct. Biotech. J. 2021, 19, 3176-3186.

[3] Xiang Sheng, Masoud Kazemi, Ferran Planas, Fahmi Himo Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology ACS Catal. 2020, 10, 6430-6449.