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Cosolvent Effects on Polymer Hydration Drive Hydrophobic Collapse
Divya Nayar1, Nico F A van der Vegt1
1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Center of Smart Interfaces , Technische Universität Darmstadt , Alarich-Weiss-Strasse 10 , 64287 , Darmstadt , Germany.
The Journal of Physical Chemistry. B
|February 15, 2018
Summary
Cosolvents like urea, TMAO, and acetone influence hydrophobic polymer collapse. They stabilize collapsed structures at low concentrations but promote unfolding at higher concentrations by altering water interactions.
Area of Science:
- Physical Chemistry
- Polymer Science
- Biophysics
Background:
- Water-mediated hydrophobic interactions are crucial for self-assembly and protein folding.
- The impact of cosolvents on these interactions and polymer collapse is not fully understood.
Purpose of the Study:
- To investigate the effects of urea, TMAO, and acetone on hydrophobic polymer collapse equilibrium.
- To elucidate the concentration-dependent mechanisms of cosolvent action.
Main Methods:
- Molecular dynamics simulations of a 32-mer hydrophobic polymer.
- Analysis of polymer behavior in aqueous solutions of varying cosolvent concentrations.
Main Results:
- Cosolvents shift the equilibrium towards collapsed structures at concentrations below 2 M.
- At higher concentrations, all studied cosolvents promote polymer unfolding.
- Cosolvents adsorb at the polymer interface, reducing the energetic penalty of dehydration.
Conclusions:
- Cosolvent concentration dictates polymer collapse or unfolding.
- The observed behavior is independent of specific cosolvent chemistry.
- Understanding these effects is key for controlling polymer and protein behavior in solution.
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