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2019 | OriginalPaper | Chapter

Interactions Between Blood Proteins and Nanoparticles Investigated Using Molecular Dynamics Simulations

Authors : Timo Schafer, Christian Muhl, Matthias Barz, Friederike Schmid, Giovanni Settanni

Published in: High Performance Computing in Science and Engineering ' 18

Publisher: Springer International Publishing

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Abstract

In the development of new therapeutic agents based on nanoparticles it is of fundamental importance understanding how these substances interact with the underlying biological milieu. Our research is focussed on simulating in silico these interactions using accurate atomistic models, and gather from these information general pictures and simplified models of the underlying phenomena. Here we report results about the interactions of blood proteins with promising hydrophilic polymers used for the coating of therapeutic nanoparticles, about the salt dependent behavior of one of these polymers (poly-(ethylene glycol)) and about the interactions of blood proteins with silica, one of the most used materials for the production of nanoparticles.

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K. Cho, X. Wang, S. Nie, Z.G. Chen, D.M. Shin, Clin. Cancer Res. 14(5), 1310 (2008). https://doi.org/10.1158/1078-0432.CCR-07-1441. http://clincancerres.aacrjournals.org/content/14/5/1310.abstractCrossRef

M.P. Monopoli, C. Aberg, A. Salvati, K.A. Dawson, Nat. Nanotechnol. 7(12), 779 (2012). https://doi.org/10.1038/nnano.2012.207. URL http://dx.doi.org/10.1038/nnano.2012.207CrossRef

A. Lesniak, F. Fenaroli, M.P. Monopoli, C. Aberg, K.A. Dawson, A. Salvati, ACS Nano 6(7), 5845 (2012). https://doi.org/10.1021/nn300223w. URL http://dx.doi.org/10.1021/nn300223wCrossRef

D. Frenkel, B. Smit, Understanding Molecular Simulations, Computational Science, vol. 1, 2nd edn. (Academic Press, 2002)

A.D. MacKerell, D. Bashford, Bellott, R.L. Dunbrack, J.D. Evanseck, M.J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F.T.K. Lau, C. Mattos, S. Michnick, T. Ngo, D.T. Nguyen, B. Prodhom, W.E. Reiher, B. Roux, M. Schlenkrich, J.C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiórkiewicz-Kuczera, D. Yin, M. Karplus, J. Phys. Chem. B 102(18), 3586 (1998). https://doi.org/10.1021/jp973084f. URL http://pubs.acs.org/doi/abs/10.1021/jp973084fCrossRef

K. Lindorff-Larsen, S. Piana, R.O. Dror, D.E. Shaw, Science 334(6055), 517 (2011). https://doi.org/10.1126/science.1208351. http://www.sciencemag.org/cgi/content/abstract/sci;334/6055/517CrossRef

H. Heinz, T.J. Lin, R.K. Mishra, F.S. Emami, Langmuir 29(6), 1754 (2013). https://doi.org/10.1021/la3038846. URL http://dx.doi.org/10.1021/la3038846. PMID: 23276161CrossRef

H. Lee, R.M. Venable, A.D. Mackerell, R.W. Pastor, Biophys. J. 95(4), 1590 (2008). https://doi.org/10.1529/biophysj.108.133025CrossRef

D.T. Mirijanian, R.V. Mannige, R.N. Zuckermann, S. Whitelam, J. Comput. Chem. 35(5), 360 (2014). https://doi.org/10.1002/jcc.23478CrossRef

10.

K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov, A.D. Mackerell, J. Comput. Chem. 31(4), 671 (2010). https://doi.org/10.1002/jcc.21367. URL http://dx.doi.org/10.1002/jcc.21367

11.

J.C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Villa, C. Chipot, R.D. Skeel, L. Kale, K. Schulten, J. Comput. Chem. 26, 1781 (2005)CrossRef

12.

A.D. Mackerell, M. Feig, C.L. Brooks, J. Comput. Chem. 25(11), 1400 (2004). https://doi.org/10.1002/jcc.20065CrossRef

13.

M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids (Clarendon Press, 1987)

14.

U. Essmann, L. Perera, M.L. Berkowitz, T. Darden, H. Lee, L.G. Pedersen, J. Chem. Phys. 103(19), 8577 (1995). https://doi.org/10.1063/1.470117. http://scitation.aip.org/content/aip/journal/jcp/103/19/10.1063/1.470117CrossRef

15.

R.D. Skeel, J.J. Biesiadecki, Ann. Numer. Math. 1, 191 (1994)MathSciNet

16.

W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, M.L. Klein, J. Chem. Phys. 79(2), 926 (1983). https://doi.org/10.1063/1.445869CrossRef

17.

G.J. Martyna, D.J. Tobias, M.L. Klein, J. Chem. Phys. 101(5), 4177 (1994). https://doi.org/10.1063/1.467468. http://link.aip.org/link/?JCP/101/4177/1CrossRef

18.

S.E. Feller, Y. Zhang, R.W. Pastor, B.R. Brooks, J. Chem. Phys. 103(11), 4613 (1995). https://doi.org/10.1063/1.470648. http://link.aip.org/link/?JCP/103/4613/1CrossRef

19.

L. Wang, R.A. Friesner, B.J. Berne, J. Phys. Chem. B 115(30), 9431 (2011). https://doi.org/10.1021/jp204407dCrossRef

20.

S. Jo, W. Jiang, Comput. Phys. Commun. 197, 304 (2015). https://doi.org/10.1016/j.cpc.2015.08.030CrossRef

21.

G. Settanni, J. Zhou, T. Suo, S. Schöttler, K. Landfester, F. Schmid, V. Mailänder, Nanoscale 9(6), 2138 (2017). https://doi.org/10.1039/C6NR07022A. http://pubs.rsc.org/en/content/articlelanding/2017/nr/c6nr07022aCrossRef

22.

G. Settanni, J. Zhou, F. Schmid, J. Phys. Conf. Ser. 921(1), 012002 (2017)CrossRef

23.

D. Zhang, S.H. Lahasky, L. Guo, C.U. Lee, M. Lavan, Macromolecules 45(15), 5833 (2012). https://doi.org/10.1021/ma202319g. URL https://doi.org/10.1021/ma202319g

24.

W. Humphrey, A. Dalke, K. Schulten, J. Mol. Gr. 14, 33 (1996)CrossRef

25.

M. Seeber, M. Cecchini, F. Rao, G. Settanni, A. Caflisch, Bioinformatics 23(19), 2625 (2007)CrossRef

26.

L. Tüting, W. Ye, G. Settanni, F. Schmid, B. Wolf, R. Ahijado-Guzmann, C. Sönnichsen, J. Phys. Chem. C 121, 22396 (2017)CrossRef

27.

J. Kollman, L. Pandi, M. Sawaya, M. Riley, R. Doolittle, Biochemistry 48(18), 3877 (2009). https://doi.org/10.1021/bi802205gCrossRef

28.

S. Sugio, A. Kashima, S. Mochizuki, M. Noda, K. Kobayashi, Protein Eng. 12(6), 439 (1999)CrossRef

29.

G. Fiorin, M.L. Klein, J. Hénin, Mol. Phys. 111(22–23), 3345 (2013)CrossRef

30.

S. Köhler, F. Schmid, G. Settanni, Langmuir 31(48), 13180 (2015). https://doi.org/10.1021/acs.langmuir.5b03371. PMID: 26569042CrossRef

Title: Interactions Between Blood Proteins and Nanoparticles Investigated Using Molecular Dynamics Simulations
Authors: Timo Schafer
Christian Muhl
Matthias Barz
Friederike Schmid
Giovanni Settanni
Publisher: Springer International Publishing
Book: High Performance Computing in Science and Engineering ' 18
Print ISBN: 978-3-030-13324-5

Electronic ISBN: 978-3-030-13325-2

Copyright Year: 2019
DOI: https://doi.org/10.1007/978-3-030-13325-2_4

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