Abstract
Lipopolysaccharide (LPS), a component of bacterial outer membranes, is responsible for the toxicity of Gram-negative bacteria. LPS is made up of three regions: the O-antigen, the core, and the innermost lipid A. These three components have been sequenced individually but never as one construct. Utilizing the latest C36 CHARMM lipid and carbohydrate force field, we have constructed a model of an entire E. coli LPS molecule. This strain's LPS contains a bisphosphorylated hexaacyl lipid A bound to an R1-type core. Various explicit bilayers were built of this LPS molecule with varying lengths of 0, 5, 10, and 20 repeating O6 antigen units; a single unit of O6 antigen contains 5 sugars. The simulation results of each system will be discussed in terms of per-lipid surface area, glycosidic angle distribution, O-antigen orientation, and distribution of each system component such as lipid A, R1 core, O6-antigen unit, water, and ions.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
