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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 23: Polymer and Molecular Dynamics, Friction and Rheology
CPP 23.2: Talk
Wednesday, March 19, 2025, 10:00–10:15, H34
Nonequilibrium Dynamics of the Helix-Coil Transition in Polyalanine — •Maximilian Conradi1, Henrik Christiansen1,2, Suman Majumder3, Fabio Müller1, and Wolfhard Janke1 — 1Institut für Theoretische Physik, Universität Leipzig, IPF 231101, 04081 Leipzig, Germany — 2NEC Laboratories Europe GmbH, Kurfürsten-Anlage 36, 69115 Heidelberg, Germany — 3Amity Institute of Applied Sciences, Amity University Uttar Pradesh, Noida 201313, India
In this work, the nonequilibrium pathways of the collapse of the helix-forming biopolymer polyalanine are investigated. To this end, the full time evolution of the helix-coil transition is simulated using molecular dynamics simulations. At the start of the transition short 310-helices form, leading to the molecule becoming more rod-like midway through the collapse. Afterwards, α-helix formation becomes the prevalent ordering mechanism leading to multi-leg hairpin structures, representative for the equilibrium behavior of longer chains. The dynamics of this transition is explored in terms of the power-law scaling of various associated relaxation times as a function of the chain length.
Keywords: Molecular Dynamics; Helix-Coil Transition; Biopolymer