Cellulose the most abundant renewable hydrocarbon source on Earth and thus it is of central interest for bioethanol.  Cellulose is composed of β-1,4-linked glucose units and is synthesized by both plants and microbes. Bacteria produce cellulose via a protein complex consisting of BcsA and BcsB. The first crystal structure of BcsAB was obtained from the bacterial enzyme from R. sphaeroides recently. BcsA is the catalytically active subunit responsible for the formation of bacterial cellulose and its translocation across the inner membrane. Within BcsA is a channel from which the cellulose strand is extruded during the course of synthesis.<br/>Herein, we have investigated the cellulose synthesis and its processivity within BcsAB using molecular dynamics (MD) simulations and the hybrid quantum mechanics and molecular mechanics (QM/MM) approach.  Our results suggested that initiation of cellulose synthesis in bacteria CESA is primer-independent.

Simulations of cellulose synthesis in bacteria suggested a primer-independent mechanism

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.