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

Three representative members of the family of poly(alpha-alkyl beta-L-aspar tate)s (PAALA-12, -16 and -18) have been investigated using Monte Carlo sim ulation of an atomistically explicit model, At the temperatures investigate d, the main chains (helices) are arranged in highly regular layers, while t he space between layers is filled by the alkyl side chains. The molecular s tructure of the inter-layer region is found to be very approximately liquid -like. The simulations are also able to predict the anomalous (densificatio n) behavior of the PAALAs as the temperature is raised through the transiti on value. (C) 2000 Elsevier Science Ltd. All rights reserved.