Dresden 2020 – scientific programme
The DPG Spring Meeting in Dresden had to be cancelled! Read more ...
Parts | Days | Selection | Search | Updates | Downloads | Help
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 69: Focus: Fundamentals of molecular liquids, ionic liquids and mixtures II
CPP 69.12: Talk
Wednesday, March 18, 2020, 18:30–18:45, ZEU 222
Different solvation of elastin-like proteins in water-ethanol and -urea mixtures — •Yani Zhao1, Manjesh K. Singh1,2, 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.