The DOI matches its Crossref record; 59 of the 59 references it cites were found in a registry or an index.
A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics
Open accessAbstract
A coarse-grained (CG) model for polyethylene oxide (PEO) and polyethylene glycol (PEG) developed within the framework of the MARTINI CG force field (FF) using the distributions of bonds, angles, and dihedrals from the CHARMM all-atom FF is presented. Densities of neat low molecular weight PEO agree with experiment, and the radius of gyration R(g) = 19.1 A +/- 0.7 for 76-mers of PEO (M(w) approximately 3400), in excellent agreement with neutron scattering results for an equal sized PEG. Simulations of 9, 18, 27, 36, 44, 67, 76, 90, 112, 135, and 158-mers of the CG PEO (442 < M(w) < 6998) at low concentration in water show the experimentally observed transition from ideal chain to real chain behavior at 1600 < M(w) < 2000, in excellent agreement with the dependence of experimentally observed hydrodynamic radii of PEG. Hydrodynamic radii of PEO calculated from diffusion coefficients of the higher M(w) PEO also agree well with experiment. R(g) calculated from both all-atom and CG simulations of PEO76 at 21 and 148 mg/cm(3) are found to be nearly equal. This lack of concentration dependence implies that apparent R(g) from scattering experiments at high concentration should not be taken to be the chain dimension. Simulations of PEO grafted to a nonadsorbing surface yield a mushroom to brush transition that is well described by the Alexander-de Gennes formalism.
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Cited by
Nanoparticle PEGylation for Imaging and Therapy
Jokerst, J. V., Lobovkina, T., Zare, R. N., & Gambhir, S. S. (2011) · Nanomedicine · doi:10.2217/nnm.11.19 · Cited by 2,046
‘Improved parameters for the Martini coarse-grained protein force field’
de Jong, D. H., Singh, G., Bennett, W. F. D., Arnarez, C., Wassenaar, T. A., Schäfer, L. V., Periole, X., Tieleman, D. P., & Marrink, S. J. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct300646g · Cited by 1,486
Gold nanoparticles for cancer radiotherapy: a review
Haume, K., Rosa, S., Grellet, S., Śmiałek, M. A., Butterworth, K. T., Solov’yov, A. V., Prise, K. M., Golding, J., & Mason, N. J. (2016) · Cancer Nanotechnology · doi:10.1186/s12645-016-0021-x · Cited by 445
Martini coarse-grained force field: Extension to RNA
Uusitalo, J. J., Ingólfsson, H. I., Marrink, S. J., & Faustino, I. (2017) · Biophysical Journal · doi:10.1016/j.bpj.2017.05.043 · Cited by 259
Two decades of Martini: Better beads, broader scope
Marrink, S. J., Monticelli, L., Melo, M. N., Alessandri, R., Tieleman, D. P., & Souza, P. C. T. (2023) · WIREs Computational Molecular Science · doi:10.1002/wcms.1620 · Cited by 255
Metadata
- Authors
- Lee, H., de Vries, A. H., Marrink, S.-J., & Pastor, R. W.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-09-15
- Volume
- 113
- Issue
- 40
- Pages
- 13186-13194
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2158148873
- Cited by
- 398
- References
- 59
- FWCI
- 10.02
- Type
- journal article
- Language
- en
- Open access
- green
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