Modeling of Enzymatic and Homogeneous Catalysis

NAISS 2023/5-514


NAISS Medium Compute

Principal Investigator:

Fahmi Himo


Stockholms universitet

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10402: Physical Chemistry

Tertiary Classification:

10405: Organic Chemistry



The aim of this project is to use computational chemistry techniques to study enzymatic and homogenous catalysis. We seek basic understanding of the reaction mechanisms and the factors governing the reaction selectivities of these processes. The main computational method is density functional theory (DFT), which provides a very good balance between accuracy and speed, and has proven to be an indispensable tool in this field. We have used this technique very successfully in a large number of applications. In addition to quantum chemistry, we will, when required, also use molecular dynamics simulations to, e.g., study solvation effects and calculate more accurate binding free energies. In the enzyme catalysis area, we will focus on enzymes of biocatalysis interest, while in the homogeneous catalysis area, we will study both metal catalysts and reactions in confined spaces. Models of the enzymes/catalysts will be designed and energy profiles will be calculated for various mechanistic pathways. The energetically most feasible paths can be established, and the origins of the catalytic power and the sources of selectivity can be identified. We will collaborate closely with experimental colleagues in this work, and the results of the computations can help to design better catalysts, with tailored properties.