Full‐Atom Model of the Agonist LPS‐Bound Toll‐like Receptor 4 Dimer in a Membrane Environment

Computational full-atom models of the agonist lipopolysaccharide (LPS)-bound Toll-like receptor 4 (TLR4) embedded into a realistic plasma membrane reveal dynamic functional and structural insights TLR4 activation signaling across membrane, ectodomain bouncing movement, dimerization patterns (symmetric asymmetric) intracellular Toll/interleukin-1 (TIR) domain. These studies unveil molecular aspects TLR4, main actor in innate immune pathways, will promote discovery new modulators. More information can be found Full Paper by S. Martin-Santamaria et al. (DOI: 10.1002/chem.202102995).