Abstract
We report the results of Monte Carlo simulations investigating the effect of a spherical confinement within a simple model for a flexible homopolymer. We use the parallel tempering method combined with multi-histogram reweighting analysis and multicanonical simulations to investigate thermodynamical observables over a broad range of temperatures, which enables us to describe the behavior of the polymer and to locate the freezing and collapse transitions. We find a strong effect of the spherical confinement on the location of the collapse transition, whereas the freezing transition is hardly effected.
Highlights
The behavior of proteins in confinements has been studied in theory and experiments for a while
In this work we are looking at the behavior of a polymer captured in a steric sphere, which can be considered as a simple model for a polymer in a micelle, chaperonin-like cage or small pore in a synthetic matrix, without a complex thermodynamic behavior of the confining structure itself
We have presented a Monte Carlo study of the effects on the pseudo phase transitions of a flexible polymer caused by a steric confinement
Summary
The behavior of proteins in confinements has been studied in theory and experiments for a while. In this work we are looking at the behavior of a polymer captured in a steric sphere, which can be considered as a simple model for a polymer in a micelle, chaperonin-like cage or small pore in a synthetic matrix, without a complex thermodynamic behavior of the confining structure itself. We monitor the change of the collapse and freezings transitions and their temperatures TcΘ and TcF induced by the reduction of the translational entropy and the available space due to the sphere compared with the free polymer. It is a relatively simple model, the energy landscape is complex enough and the density of states ranges over many orders of magnitude. Advanced Monte Carlo techniques are necessary to systematically investigate the thermodynamic behavior of energetic and conformational observables
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