Computational Chemistry Applied to Biocatalysis and Homogeneous Catalysis
Title: Computational Chemistry Applied to Biocatalysis and Homogeneous Catalysis
SNIC Project: SNIC 2019/3-652
Project Type: SNIC Medium Compute
Principal Investigator: Fahmi Himo <>
Affiliation: Stockholms universitet
Duration: 2020-01-01 – 2021-01-01
Classification: 10407 10402 10405


Quantum chemistry is today an indispensable tool in chemical and biochemical research. The most important factors behind this are the development of the density functional theory (DFT) approach, and of course the nearly exponential advancement in computer power. The aim of this research program is to develop and use accurate state-of-the-art quantum chemical methodology to study catalysis and enantioselectivity in both enzymes of biocatalytic interest and metal-catalyzed reactions. Large models of the enzyme active sites and the organometallic catalysts will be developed and characterized in terms of geometries, spin, oxidation and protonation states and other properties. Full free energy surfaces will be calculated and compared for competing catalytic pathways and the sources of various selectivities will be established. Lately, we also started to use molecular dynamics simulations in combination with the DFT calculations in order to investigate binding free energies and effects of mutations on the binding and reactivity of the enzymes. The work will be conducted in close collaboration with experimental groups and the research program will produce large amounts of data that will be of great value for both the theoretical and experimental communities. Although the focus of the research is on fundamental understanding of reaction mechanisms and origins of selectivity, successful outcome will undoubtedly lead to the development of new improved catalysts for industrial processes.