Cover Feature: Full‐Atom Model of the Agonist LPS‐Bound Toll‐like Receptor 4 Dimer in a Membrane Environment (Chem. Eur. J. 62/2021)

Abstract

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 of the TLR4 activation and signaling across the membrane, the ectodomain bouncing movement, and dimerization patterns (symmetric and asymmetric) of the intracellular Toll/interleukin-1 receptor (TIR) domain. These studies unveil molecular aspects of the TLR4, main actor in the innate immune pathways, and will promote the discovery of new TLR4 modulators. More information can be found in the Full Paper by S. Martin-Santamaria et al. (DOI: 10.1002/chem.202102995).