Markov State Study of Electrostatic Channeling within the Tricarboxylic Acid Cycle Supercomplex.

ABSTRACT: The high efficiency of cascade reactions in supramolecular enzyme nanoassemblies, known as metabolons, has attracted substantial attention in various fields ranging from fundamental biochemistry and molecular biology to recent applications in biofuel cells, biosensors, and chemical synthesis. One reason for the high efficiency of metabolons is the structures formed by sequential enzymes that allow the direct transport of intermediates between consecutive active sites. The supercomplex of malate dehydrogenase (MDH) and citrate synthase (CS) is an ideal example of the controlled transport of intermediates via electrostatic channeling. Here, using a combination of molecular dynamics (MD) simulations and a Markov state model (MSM), we examined the transport process of the intermediate oxaloace

SUBMITTER: Xie Y 

PROVIDER: S-EPMC10125334 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature