Abstract
Gold nanoparticles (AuNPs) have been shown to possess properties beneficial for the treatment of cancerous tumors by acting as radiosensitizers for both photon and ion radiation. Blood circulation time is usually increased by coating the AuNPs with poly(ethylene glycol) (PEG) ligands. The effectiveness of the PEG coating, however, depends on both the ligand surface density and length of the PEG molecules, making it important to understand the structure of the coating. In this paper the thickness, ligand surface density, and density of the PEG coating is studied with classical molecular dynamics using the software package MBN Explorer. AuNPs consisting of 135 atoms (approximately 1.4 nm diameter) in a water medium have been studied with the number of PEG ligands varying between 32 and 60. We find that the thickness of the coating is only weakly dependent on the surface ligand density and that the degree of water penetration is increased when there is a smaller number of attached ligands.
Graphical abstract
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
J.F. Hainfeld, D.N. Slatkin, H.M. Smilowitz, Phys. Med. Biol. 49, N309 (2004)
J.C. Polf, L.F. Bronk, W.H.P. Driessen, W. Arap, R. Pasqualini, M. Gillin, Appl. Phys. Lett. 98, 193702 (2011)
E. Porcel, S. Li, N. Usami, H. Remita, Y. Furusawa, K. Kobayashi, C.L. Sech, S. Lacombe, J. Phys.: Conf. Ser. 373, 012006 (2012)
L. Sancey, F. Lux, S. Kotb, S. Roux, S. Dufort, A. Bianchi, Y. Crémillieux, P. Fries, J.L. Coll, C. Rodriguez-Lafrasse et al., British J. Radiol. 87, 20140134 (2014)
J.D. Carter, N.N. Cheng, Y. Qu, G.D. Suarez, T. Guo, J. Phys. Chem. B 111, 11622 (2007)
N. Usami, Y. Furusawa, K. Kobayashi, S. Lacombe, A. Reynaud-Angelin, E. Sage, T.D. Wu, A. Croisy, J.L. Guerquin-Kern, C. Le Sech, Int. J. Radiat. Biol. 84, 603 (2008)
E. Surdutovich, A.V. Solov’yov, Eur. Phys. J. D 68, 353 (2014)
A.V. Verkhovtsev, A.V. Korol, A.V. Solov’yov, Phys. Rev. Lett. 114, 063401 (2015)
K. Kobayashi, N. Usami, E. Porcel, S. Lacombe, C. Le Sech, Rev. Mutation Res. 704, 123 (2010)
J.A. Coulter, W.B. Hyland, J. Nicol, F.J. Currell, Clinical Oncology 25, 593 (2013)
E. Porcel, S. Liehn, H. Remita, N. Usami, K. Kobayashi, Y. Furusawa, C. Le Sech, S. Lacombe, Nanotechnology 21, 085103 (2010)
J.F. Hainfeld, F.A. Dilmanian, D.N. Slatkin, H.M. Smilowitz, J. Pharmacy Pharmacol. 60, 977 (2008)
S.J. McMahon, W.B. Hyland, M.F. Muir, J.A. Coulter, S. Jain, K.T. Butterworth, G. Schettino, G.R. Dickson, A.R. Hounsell, J.M. O’Sullivan et al., Radiotherapy Oncology 100, 412 (2011)
D. Kwatra, A. Venugopal, S. Anant, Transl. Cancer Res. 2, 330 (2013)
F. Alexis, E. Pridgen, L.K. Molnar, O.C. Farokhzad, Molecular Pharmaceutics 5, 505 (2008)
H. Otsuka, Y. Nagasaki, K. Kataoka, Adv. Drug Delivery Rev. 55, 403 (2003)
J.V. Jokerst, T. Lobovkina, R.N. Zare, S.S. Gambhir, Nanomedicine 6, 715 (2011)
C.D. Walkey, J.B. Olsen, H. Guo, A. Emili, W.C.W. Chan, J. Am. Chem. Soc. 134, 2139 (2012)
C.J. Liu, C.H. Wang, S.T. Chen, H.H. Chen, W.H. Leng, C.C. Chien, C.L. Wang, I.M. Kempson, Y. Hwu, T.C. Lai et al., Phys. Med. Biol. 55, 931 (2010)
X.D. Zhang, D. Wu, X. Shen, J. Chen, Y.M. Sun, P.X. Liu, X.J. Liang, Biomaterials 33, 6408 (2012)
M. Gilles, E. Brun, C. Sicard-Roselli, Colloids Surf. B 123, 770 (2014)
F. Xiao, Y. Zheng, P. Cloutier, Y. He, D. Hunting, L. Sanche, Nanotechnology 22, 465101 (2011)
I.A. Solov’yov, A.V. Yakubovich, P.V. Nikolaev, I. Volkovets, A.V. Solov’yov, J. Comput. Chem. 33, 2412 (2012)
A.P. Sutton, J. Chen, Philos. Mag. Lett. 139 (1990)
D. Frenkel, B. Smit, Understanding molecular simulation: from algorithms to applications (Academic press, 2001), Vol. 1
V. Zoete, M.A. Cuendet, A. Grosdidier, O. Michielin, J. Comput. Chem. 32, 2359 (2011)
K. Vanommeslaeghe, et al., J. Comput. Chem. 31, 671 (2010)
W. Humphrey, A. Dalke, K. Schulten, J. Mol. Graphics 14, 33 (1996)
L. Kankate, A. Turchanin, A. Gölzhäuser, Langmuir 25, 10435 (2009)
B.M. Barngrover, C.M. Aikens, J. Phys. Chem. A 117, 5377 (2013)
A. Dass, Nanoscale 4, 2260 (2012)
A. Badia, S. Singh, L. Demers, L. Cuccia, G.R. Brown, R.B. Lennox, Chem. Eur. J. 2, 359 (1996)
T. Djebaili, J. Richardi, S. Abel, M. Marchi, J. Phys. Chem. C 117, 17791 (2013)
L.B. Wright, P.M. Rodger, S. Corni, T.R. Walsh, J. Chem. Theory Comput. 9, 1616 (2013)
M.M. Mariscal, J.A. Olmos-Asar, C. Gutierrez-Wing, A. Mayoral, M.J. Yacaman, Phys. Chem. Chem. Phys. 12, 11785 (2010)
S. Malola, H. Häkkinen, Europhys. News 46, 23 (2015)
W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, M.L. Klein, J. Chem. Phys. 79, 926 (1983)
P.G. de Gennes, Macromolecules 13, 1069 (1980)
P.J. Flory, Principles of polymer chemistry (Cornell University Press, 1953)
K. Rahme, L. Chen, R.G. Hobbs, M.A. Morris, C. O’Driscoll, J.D. Holmes, RSC Adv. 3, 6085 (2013)
M.B. Zimmt, K.A. Peterson, M.D. Fayer, Macromolecules 21, 1145 (1988)
M.C. Smith, R.M. Crist, J.D. Clogston, S.E. McNeil, Anal. Bioanal. Chem. 407, 3705 (2015)
M. Hansen, M.C. Smith, R.M. Crist, J.D. Clogston, S.E. McNeil, Anal. Bioanal. Chem. 407, 8661 (2015)
D.H. Tsai, M. Davila-Morris, F.W. DelRio, S. Guha, M.R. Zachariah, V.A. Hackley, Langmuir 27, 9302 (2011)
W.P. Wuelfing, S.M. Gross, D.T. Miles, R.W. Murray, J. Am. Chem. Soc. 120, 12696 (1998)
S. Stolnik, L. Illum, S.S. Davis, Adv. Drug Delivery Rev. 16, 195 (1995)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0), which permits use, duplication, adaptation, distribution, and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
About this article
Cite this article
Haume, K., Mason, N. & Solov’yov, A. Modeling of nanoparticle coatings for medical applications. Eur. Phys. J. D 70, 181 (2016). https://doi.org/10.1140/epjd/e2016-70282-6
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjd/e2016-70282-6