Regensburg 2016 – scientific programme
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BP: Fachverband Biologische Physik
BP 16: Posters - Computational Biophysics
BP 16.8: Poster
Monday, March 7, 2016, 17:30–19:30, Poster C
Interactions between Polyethylene Glycol and Proteins Investigated Using Molecular Dynamics Simulations — Jiajia Zhou1, Friederike Schmid1, and •Giovanni Settanni1,2 — 1Johannes Gutenberg University, Mainz, Germany — 2Max-Planck Graduate Center with the University of Mainz
Polyethylene glycol (PEG) is a polymer with a vast range of applications, including medical and biochemical applications. Notwithstanding the widespread use of PEG to improve the therapeuthic efficacy of drugs, proteins, liposomes or nanoparticles through the PEGylation process, the molecular factors at the basis of this behaviour have not been clearly identified, yet. Here we use molecular dynamics simulations to investigate the non-covalent interactions taking place between PEG and several blood proteins. The simulations are used to measure the preferential binding coefficient of PEG for proteins, and reveal recurring patterns of interaction involving specific aminoacids. The latter could be used for the development of coarse grained representations of protein-PEG interactions and may provide the basis for understanding the properties of protein coronas formed around PEGylated nanoparticles.