Toward a Designable Extracellular Matrix: Molecular Dynamics Simulations of an Engineered Laminin-mimetic, Elastin-like Fusion Protein

摘要

Native extracellular matrices (ECMs), such as those of the human brain andother neural tissues, exhibit networks of molecular interactions betweenspecific matrix proteins and other tissue components. Guided by these naturallyself-assembling supramolecular systems, we have designed a matrix-derivedprotein chimera that contains a laminin globular-like (LG) domain fused to anelastin-like polypeptide (ELP). All-atom, classical molecular dynamicssimulations of our designed laminin-elastin fusion protein revealtemperature-dependent conformational changes, in terms of secondary structurecomposition, solvent accessible surface area, hydrogen bonding, and surfacehydration. These properties illuminate the phase behavior of this fusionprotein, via the emergence of $\beta$-sheet character inphysiologically-relevant temperature ranges.