Solvent Dependent Structural and Dynamical Properties of Elastin Mimetic Peptide [LGGVG]3

Abstract

We report on the structural and dynamical properties of an elastin mimetic peptide [LGGVG]₃ under a variety of solvent environments via molecular dynamics simulation. The simulations are performed when the peptide is respectively mixed with pure water, methanol, ethanol, 1-propanol, dimethyl sulphoxide, acetone, benzene and toluene, as well as urea-water solutions. The pure solvent results indicate that the structures and dynamics of the peptide appear to be correlated to the polarity of the solvent molecules. The urea solution findings reveal that the peptide's structures and dynamics depend on the urea concentration of the solutions. The observations in this work strengthen the understanding in the structural and dynamical behaviors of the elastin mimetic peptide in solvents. From the results, we also suggest that the scheme implemented in this work can be used in studies of other biopolymers.

DOI: http://dx.doi.org/10.5755/j01.ms.24.3.18840