Molecular simulation of lignin-related aromatic compound permeation through gram-negative bacterial outer membranes.

ABSTRACT: Lignin, an abundant aromatic heteropolymer in secondary plant cell walls, is the single largest source of renewable aromatics in the biosphere. Leveraging this resource for renewable bioproducts through targeted microbial action depends on lignin fragment uptake by microbial hosts and subsequent enzymatic action to obtain the desired product. Recent computational work has emphasized that bacterial inner membranes are permeable to many aromatic compounds expected from lignin depolymerization processes. In this study, we expand on these findings through simulations for 42 lignin-related compounds across a gram-negative bacterial outer membrane model. Unbiased simulation trajectories indicate that spontaneous crossing for the full outer membrane is relatively rare at molecular simulation time

SUBMITTER: Vermaas JV 

PROVIDER: S-EPMC9720347 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature