Narrow Results

Conformational and transition behavior of finite, semiflexible homopolymers is studied using an extension of the Wang–Landau algorithm. Generation of a flat distribution in the sampling parameters energy and stiffness allows for efficient investigation of transitions between various conformational phases. Of particular importance is the ability to predict behavior for a given stiffness value, where three classes of minimum energy conformations are expected: Solid-globular, rod-like and toroidal. We present first results highlighting the behavior of a single N = 20 length chain.

We study the "folding" behaviors of homopolymers with one end fixed. By using canonical ensemble molecular dynamics simulation method, we observe the conformational changes during folding processes. Long chains collapse to the helical nuclei, then regroup to helix from the free-end to form the compact conformations through the middle stages of helix-like coil and helix-like cone, while short chains do not apparently have the above mentioned middle stages. Through simulated annealing, the native conformation of homopolymer chain in our model is found to be helix. We show the relations between specific heat C_v(T) and radius of gyration R_g(T) as functions of temperature, chain length and the interaction strength, respectively. We find that these two quantities match well and can be combined to interpret the "folding" process of the homopolymer. It is found that the collapse temperature T_θ and the native-like folding temperature T_f do not change with the chain length in our model, however the interaction strength affects the values of T_θ and T_f.

The aim of this paper is to investigate the distribution of a continuous homopolymer in the presence of an attractive finitely supported potential. The most intricate behavior can be observed if we simultaneously vary two parameters: the temperature, which approaches the critical value, and the length of the polymer, which tends to infinity. As the main result, we identify the distributions that appear in the limit (after a diffusive scaling of the original polymer measures) and depend on the relation between the two parameters.