Lipid Composition Is Critical for Accurate Membrane Permeability Prediction of Cyclic Peptides by Molecular Dynamics Simulations
Masatake Sugita, Takuya Fujie, Keisuke Yanagisawa, Masahito Ohue, Yutaka Akiyama
Abstract
> 0.8 between the experimental and calculated permeability values were obtained with both model membranes. The results of this study demonstrate that the lipid membrane is not just a medium but also among the main factors determining the membrane permeability of molecules. The computational protocol proposed in this study and the findings obtained on the effect of membrane model composition will contribute to building a schematic view of the membrane permeation process. Furthermore, the results of this study will eventually aid the elucidation of design rules for peptide drugs with high membrane permeability.
Topics & Concepts
MembranePermeationMolecular dynamicsChemistryLipid bilayerMembrane permeabilityPermeability (electromagnetism)PhospholipidBiophysicsBilayerBiochemistryComputational chemistryBiologyLipid Membrane Structure and BehaviorAntimicrobial Peptides and ActivitiesProtein Structure and Dynamics