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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 69: Focus: Fundamentals of molecular liquids, ionic liquids and mixtures II

CPP 69.12: Vortrag

Mittwoch, 18. März 2020, 18:30–18:45, ZEU 222

Different solvation of elastin-like proteins in water-ethanol and -urea mixtures — •Yani Zhao¹, Manjesh K. Singh^1,2, Kurt Kremer¹, Robinson Cortes-Huerto¹, and Debashish Mukherji³ — ¹Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany — ²Department of Mechanical Engineering, Indian Institute of Technology Kanpur, Kanpur 208016, India — ³Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver V6T 1Z4, Canada

Elastin-like polypeptides (ELPs), as recent experiments have confirmed, exhibit co-non-solvency behaviour in aqueous-ethanol mixtures. This phenomenon is typically associated with a wide range of synthetic (smart) polymers. Since ELPs are biopolymers, it is reasonable to use the available theoretical machinery to investigate their solvation effects. In this talk, we present the phase behaviour of peptides and ELPs in aqueous binary mixtures using molecular dynamics simulations. To this aim, we use all-atom and complementary explicit solvent generic models. The model parametrisation results from mapping the solvation free energy, obtained from the all-atom simulations, onto the generic interaction parameters. We derive segment-based generic parameters for four peptides: proline (P), valine (V), glycine (G) and alanine (A). Hence, we compare conformational behaviour of two ELP sequences, (VPGGG)₁₀ and (VPGVG)₁₀, in aqueous-ethanol and -urea mixtures.