Modeling order-disorder transition in Low-Density Lipoprotein.

Abstract

Low Density Lipoproteins (LDL) undergo a reversible order-disorder thermal transition close to biological temperature due to cooperative melting of the cholesteryl esters (CE) in the core of the LDL particle. We have noticed that chain-chain interactions between CE molecules are responsible for the stability of the ordered smectic phase; thus, we formulated a simple "coarse-grained" two-state model to describe the melting process. In this model only nearest neighbor interactions are allowed. On the basis of these assumptions we performed Metropolis Monte Carlo (MC) simulation in order to obtain the heat capacity curve. The resulting profile reveals well-known features of the systems with a finite size.