Initial simulations of random coils for protein folding using self-avoiding random walk model and fractional Brownian motion model

Abstract

This paper simulated the folding of proteins, modeled as an ideal chain, from its stretched position up to a state of random coils, the denatured state, using the self-avoiding random walk model and fractional Brownian motion model. The end-to-end distances of the simulations were determined, then used to find the change in entropy per residue, |∆S|, of the simulations. Taking the average, it was found out that ∆S ∼= 1.41±0.09J/(K •mol • residue) for lattice free self-avoiding random walk, and ∆S ∼= 1.49 ± 0.14J/(K • mol • residue) for fractional Brownian motion. Both of these calculations fit the experimental data gathered by Thompson et al. and Fitter.