Force-field dependence of the conformational properties of α,ω-dimethoxypolyethylene glycol

Abstract

A molecular dynamics (MD) study of α,ω-dimethoxypolyethylene glycol has been carried out under various conditions with respect to solvent composition, ionic strength, chain length, force field and temperature. A previous MD study on a 15-mer of polyethyleneglycol (PEG) suggested a helical equilibrium structure that was stabilised by hydrogen bonding and bridging water molecules. Experiments show that PEG is highly soluble in water, and indicate that clustering is not favoured. In the present study using different force fields, the GROMOS force fields 45A3 and 53A6, a variation on the latter 53A6_OE, and a force field by Smith et al. produced different results. For the GROMOS force fields 45A3 and 53A6 no helical structure was found, but formation of more or less compact random coils in aqueous solution due to hydrophobic interactions was observed. For the other two force fields used, α,ω-dimethoxypolyethylene glycol stayed flexible and more or less elongated in aqueous solution, more in agreement with experimental observations and the previous MD study.

Keywords:

• molecular dynamics
• polyethylene glycol
• force field
• solvent
• ions

Acknowledgements

Financial support was obtained from the National Center of Competence in Research (NCCR) in Structural Biology and from grant number 200021-109227 of the Swiss National Science Foundation, which is gratefully acknowledged. Moritz Winger acknowledges Daan Geerke for fruitful and inspiring discussions.