Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 122, Issue 29, Pages 7436-7449Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.8b04760
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Funding
- Institut National de la Sante et de la Recherche Medicale (INSERM)
- French supercomputing center CINES [A0020710138]
- Center for Information Technology of the University of Groningen
- EACEA [159680-EPP-1-2015-ES-EPPKA1-EPQR]
- ERC Starting Grant [BioMNP: 677513]
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Motivated by the deficiencies of the previous MARTINI models of poly(ethylene oxide) (PEO), we present a new model featuring a high degree of transferability. The model is parametrized on (a) a set of 8 free energies of transfer of dimethoxyethane (PEO dimer) from water to solvents of varying polarity; (b) the radius of gyration in water at high dilution; and (c) matching angle and dihedral distributions from atomistic simulations. We demonstrate that our model behaves well in five different areas of application: (1) it produces accurate densities and phase behavior or small PEO oligomers and water mixtures; (2) it yields chain dimensions in good agreement with the experiment in three different solvents (water, diglyme, and benzene) over a broad range of molecular weights (similar to 2.1 kg/mol to 21 kg/mol); (3) it reproduces qualitatively the structural features of lipid bilayers containing PEGylated lipids in the brush and mushroom regime; (4) it is able to reproduce the phase behavior of several PEO-based nonionic surfactants in water; and (5) it can be combined with the existing MARTINI PS to model PS-PEO block copolymers. Overall, the new PEO model outperforms previous models and features a high degree of transferability.
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