Solvation model dependency of helix-coil transition in polyalanine

Helix-coil transitions in poly-alanine molecules of length 10 are studied by multicanonical Monte Carlo simulations. The solvation effects are included by either a distance-dependent dielectric permittivity or by a term that is proportional to the solvent-accessible surface area of the peptide. We found a strong dependence of the characteristics of the helix-coil transition from the details of the solvation model.Comment: to appear in Biophysical Journa

Time-reversal Characteristics of Quantum Normal Diffusion

This paper concerns with the time-reversal characteristics of intrinsic normal diffusion in quantum systems. Time-reversible properties are quantified by the time-reversal test; the system evolved in the forward direction for a certain period is time-reversed for the same period after applying a small perturbation at the reversal time, and the separation between the time-reversed perturbed and unperturbed states is measured as a function of perturbation strength, which characterizes sensitivity of the time reversed system to the perturbation and is called the time-reversal characteristic. Time-reversal characteristics are investigated for various quantum systems, namely, classically chaotic quantum systems and disordered systems including various stochastic diffusion systems. When the system is normally diffusive, there exists a fundamental quantum unit of perturbation, and all the models exhibit a universal scaling behavior in the time-reversal dynamics as well as in the time-reversal characteristics, which leads us to a basic understanding on the nature of quantum irreversibility.Comment: 21pages, 25figure