Monte Carlo structural investigation of helical poly(β-l-aspartate)s containing linear alkyl side chains

Three representative members of the family of poly(α-alkyl β-l-aspartate)s (PAALA-12, -16 and -18) have been investigated using Monte Carlo simulation of an atomistically explicit model. At the temperatures investigated, the main chains (helices) are arranged in highly regular layers, while the space between layers is filled by the alkyl side chains. The molecular structure of the inter-layer region is found to be very approximately liquid-like. The simulations are also able to predict the anomalous (densification) behavior of the PAALAs as the temperature is raised through the transition value.