Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: Poster: Biomaterials and Biopolymers

CPP 44.3: Poster

Mittwoch, 9. März 2016, 18:15–21:00, Poster B2

Ab initio molecular dynamics simulations of intramolecular hydrogen bonds in low molecular weight polyethylene glycol — •Mariana Kozlowska and Pawel Rodziewicz — University of Bialystok, Ciolkowskiego Str. 1K, 15-245 Bialystok, Poland

Polyethylene glycol (PEG) is an amphiphilic polyol with a wide range of applications in medical, chemical and biological areas. Its structural properties were previously investigated theoretically utilizing classical molecular dynamics simulations. Such studies, however, have not taken the possibility of the formation of intramolecular hydrogen bonds into consideration.

In this work, we use static DFT calculations to analyze in detail intramolecular hydrogen bonds formed in the low molecular weight PEG with two to five repeat subunits. Both red- (O-H...O) and blue-shifting (C-H...O) H-bonds, which control the structural flexibility of PEG, are analyzed. The existence and the strength of intramolecular H-bonds is analyzed utilizing the Quantum Theory of Atoms in Molecule. Car-Parrinello molecular dynamics simulations are used to mimic the structural rearrangements and the H-bond breaking/formation in the PEG molecule at 300 K.

The authors gratefully acknowledge the financial support of the University of Bialystok within the Grant for Research of Young Scientists, grant number BMN 175.