ABSTRACT

This chapter reviews progress in molecular simulations of the outer membranes of Gram-negative bacteria over the past ten years or so, with a focus on asymmetric membrane models. It provides scientific insights, but also a note of caution regarding the ever-present problem of molecular dynamics simulation timescales. Molecular dynamics simulations of bacterial outer membranes have advanced enormously in the past decade in terms of the biochemical accuracy of the lipidic components and also the copy numbers of proteins that are embedded within the membranes. The development of coarse-grain models to complement their atomistic counterparts has further broadened the scope of molecular simulations of bacterial membranes, particularly when both levels of granularity are used to study different aspects of the same system. Given the breadth of bacterial membrane protein and lipid structures such large-scale, multidisciplinary studies will be essential for elucidating all of the areas of biological significance of protein–lipid interactions.