Issue 30, 2023

Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes

Abstract

The construction of a suitable QM region is the most crucial step in setting up hybrid quantum mechanics/molecular mechanics (QM/MM) simulations for enzymatic reactions. The QM region should ideally include all important amino acids residues, while being as small as possible to save computational effort. Most available methods for systematic QM region construction are based either on the distance of single amino acids to the active site or on their electrostatic effect. Such approaches might miss non-electrostatic and long-range allosteric interactions. Here, we present a proof of concept study for the application of protein network analysis to tackle this problem. Specifically, we explore the use of the protein network centralities as descriptor for QM region construction. We find that protein network centralities, in particular the betweenness centrality, can be a useful descriptor for systematic QM region construction. We show that in combination with our previously developed point charge variation analysis, they can be used to identify important residues that are missed in purely electrostatic approaches.

Graphical abstract: Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes

Supplementary files

Article information

Article type
Communication
Submitted
10 Jun 2023
Accepted
19 Jul 2023
First published
25 Jul 2023
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2023,25, 20183-20188

Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes

F. Brandt and C. R. Jacob, Phys. Chem. Chem. Phys., 2023, 25, 20183 DOI: 10.1039/D3CP02713A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements