Orientational Landscapes of Peptides in Membranes: Prediction of 2H NMR Couplings in a Dynamic Context

摘要: Unlike soluble proteins, membrane polypeptides face an anisotropic milieu. This imposes restraints on their orientation and provides a reference that makes structure prediction tractable by minimalistic thermodynamic models. Here we use this framework to build orientational distributions of monomeric membrane-bound peptides predict expected solid-state 2H NMR quadrupolar couplings when labeled at specific side chain positions. Using complete rigid-body sampling configurations relative implicit lipid membrane, peptide free energy landscapes are calculated. allows us obtain probability the tilt, azimuthal rotation, depth insertion. The broad originate from interplay among three relevant degrees freedom, which population multiple states in shallow minima. Remarkably, only taken into account do close correla...