#36 · Structural bio & protein design

LPS-phospholipid separation and polymer crossing in Gram-negative outer membrane models

The dominant thread is coarse-grained molecular dynamics of Gram-negative outer membrane models, where lipid organization shapes how molecules engage and cross the envelope. One published study shows that LPS-phospholipid separation in outer membrane vesicle models produces lipid interfaces that favor binding of antimicrobial peptides, resolved by enhanced sampling. A second published study uses steered MD and umbrella sampling to characterize four methacrylate polymers, resolving both adhesion to and translocation across an E. coli outer membrane model. What is new is the link between compositional separation and peptide preference, alongside explicit mapping of polymer adhesion and crossing. A preprint treats a distinct problem, a Gouy-Chapman continuum estimate of salt-dependent effective pKa shifts for titratable lipids in bilayers, and is related but not mechanistically part of the same result.