Work

Gradient bundle analysis of ketosteroid isomerase

Year: 2022

Type: preprint

Abstract: Bond bundle analysis is used to investigate enzymatic catalysis in the KSI active site. We calculate the precise redistribution of electron charge density and other property fields, between atoms and bonds, that accompanies enhancement (and inhibition) of the catalytic activity. In two examples—direct inspection of bond bundle regional properties, and correlation between those properties and reaction barrier height—we arrive at similar conclusions, that catalytic enhancement is the result of moving electron density between bonds in a way that closely resembles our mechanistic understanding of the catalyzed reaction.

Source: ChemRxiv

DOI: 10.26434/chemrxiv-2022-k7k0h

Authors: Timothy Wilson, Amanda Morgenstern, Anastassia Alexandrova, Mark Eberhart

Institutions: Colorado School of Mines, University of Colorado Colorado Springs, University of California, Los Angeles

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, Office of Naval Research, Division of Chemistry

Awards: G2706758889, G3205898973, G3391951469, Quantifying and Designing for Electrostatic Preorganization in Enzymes, G8876996369