Discrete-to-continuum description of protein dynamics: Models and comparative simulations

We propose and compare through simulations different ways of linking a continuum descriptiond protein dynamics translocation tissue pores with the low-scale discrete structure its inner interactions. At first we consider model emerging from version Cauchy-Born rule, written in terms velocities. Then, explore variants, which account for rate at amino acids move relatively to mass center. In representing molecular morphology, such variants allow us overcome limits associated assumption homogeneous deformation sustaining appears be appropriate essentially confined environment, where fluctuations are bounded. The suggested discrete-to-continuum identification furnish significant overall picture mechanics. Our analysis paves way description flowing clusters.