Electric fields in enzymes
Dnr:
SNIC 2022/5-636
Type:
SNIC Medium Compute
Principal Investigator:
Yasmin Binti Shamsudin
Affiliation:
Uppsala universitet
Start Date:
2023-02-01
End Date:
2023-12-01
Primary Classification:
10203: Bioinformatics (Computational Biology) (applications to be 10610)
Secondary Classification:
10407: Theoretical Chemistry
Tertiary Classification:
10603: Biophysics
Allocation
Abstract
Electric fields can affect reaction rates in enzymes. In this project we develop and test a computational approach for predicting electric fields projected at the reaction centers. Successful methods development could lead to further understanding of the roles of electric fields in catalysis, which could lead to applications in drug design and the engineering of artificial enzymes.