Error message

  • Deprecated function: Unparenthesized `a ? b : c ? d : e` is deprecated. Use either `(a ? b : c) ? d : e` or `a ? b : (c ? d : e)` in include_once() (line 1439 of /home/science2016/public_html/includes/bootstrap.inc).
  • Deprecated function: Array and string offset access syntax with curly braces is deprecated in include_once() (line 3557 of /home/science2016/public_html/includes/bootstrap.inc).
  • Deprecated function: Unparenthesized `a ? b : c ? d : e` is deprecated. Use either `(a ? b : c) ? d : e` or `a ? b : (c ? d : e)` in include_once() (line 1439 of /home/science2016/public_html/includes/bootstrap.inc).
  • Deprecated function: Array and string offset access syntax with curly braces is deprecated in include_once() (line 3557 of /home/science2016/public_html/includes/bootstrap.inc).

Structure and Dynamics of Pyrene-Labeled Poly(acrylic acid): Molecular Dynamics Simulation Study

Maria Slavgorodska1, Alexander Kyrychenko1
Affiliation: 
1 V. N. Karazin Kharkiv National University, 4, Svobody Sq., 61022 Kharkiv, Ukraine a.v.kyrychenko@karazin.ua
DOI: 
https://doi.org/10.23939/chcht14.01.076
AttachmentSize
PDF icon full_text.pdf549.21 KB
Abstract: 
An atomistic model for molecular dynamics (MD) simulations of the single chain poly(acrylic acid) (PAA), terminally substituted with two pyrene moieties, was developed. MD simulations of the structure and conformational dynamics of pyrene-labeled PAA for a varying dissociation degree (α) of the COOH group revealed that the attachment of pyrene dyes to PAA alters significantly its conformational behavior. At acidic pH (α = 0), the PAA chain collapsed into the random coil conformation, so that the two pyrene moieties formed the stable π-π stacking structure. However, at basic pH (α = 1), the PAA chain was expanded and stretched facing the pyrene dyes apart into aqueous solution.
References: 

[1] Duhamel J.: 7-Pyrene Fluorescence to Study Polymeric Systems [in:] Chen P. (Ed.), Molecular Interfacial Phenomena of Polymers and Biopolymers. Woodhead Publishing, 2005, 214-248. https://doi.org/10.1533/9781845690830.2.214
[2] Saroj S., Rajput S.: Drug Dev. Ind. Pharm., 2018, 44, 1198. https://doi.org/10.1080/03639045.2018.1438467
[3] Wei M., Gao Y., Li X., Serpe M.: Polym. Chem., 2017, 8, 127. https://doi.org/10.1039/C6PY01585A
[4] Arora K., Hwang K., Turro N.: Macromolecues, 1986, 19, 2806. https://doi.org/10.1021/ma00165a025
[5] Kramer M., Steger J., Hu Y., McCormick C.: Macromolecules, 1996, 29, 1992. https://doi.org/10.1021/ma951087p
[6] Winnik F.: Chem. Rev., 1993, 93, 587. https://doi.org/10.1021/cr00018a001
[7] Costa T., Miguel Md., Lindman B. et al.: J. Phys. Chem. B, 2005, 109, 11478. https://doi.org/10.1021/jp050236v
[8] Pokhrel M., Bossmann S.: J. Phys. Chem. B, 2000, 104, 2215. https://doi.org/10.1021/jp9917190
[9] Farhangi S., Casier R., Li L. et al.: Macromolecules, 2016, 49, 9597. https://doi.org/10.1021/acs.macromol.6b02455
[10] Seixas de Melo J., Costa T., Miguel Md. et al.: J. Phys. Chem. B, 2003, 107, 12605. https://doi.org/10.1021/jp0346054
[11] Liu F., Urban M.: Prog. Polym. Sci., 2010, 35, 3. https://doi.org/10.1016/j.progpolymsci.2009.10.002
[12] Costa T., de Melo S., Castro C. et al.: J. Phys. Chem. B, 2010, 114, 12439. https://doi.org/10.1021/jp1020214
[13] Ramos J., Forcada J., Hidalgo-Alvarez R.: Chem. Rev., 2014, 114, 367. https://doi.org/10.1021/cr3002643
[14] Schmaljohann D.: Adv. Drug Delivery Rev., 2006, 58, 1655. https://doi.org/10.1016/j.addr.2006.09.020
[15] Wang S., Huang P., Chen X.: ACS Nano, 2016, 10, 2991. https://doi.org/10.1021/acsnano.6b00870
[16] Motornov M., Roiter Y., Tokarev I., Minko S.: Prog. Polym. Sci., 2010, 35, 174. https://doi.org/10.1016/j.progpolymsci.2009.10.004
[17] Gao Y., Ahiabu A., Serpe M.: ACS Appl. Mater. Inter., 2014, 6, 13749. https://doi.org/10.1021/am503200p
[18] Feng N., Dong J., Han G., Wang G.: Macromol. Rapid Commun., 2014, 35, 721. https://doi.org/10.1002/marc.201300863
[19] Payne W., Svechkarev D., Kyrychenko A., Mohs A.: Carbohydr. Polym., 2018, 182, 132. https://doi.org/https://doi.org/10.1016/j.carbpol.2017.10.054
[20] Zhou X., Zhao K.: Phys. Chem. Chem. Phys., 2017, 19, 20559. https://doi.org/10.1039/C7CP02460F
[21] Qin S., Yong X.: Soft Matter., 2017, 13, 5137. https://doi.org/10.1039/C7SM00637C
[22] Katiyar R., Jha P.: Polymer, 2017, 114, 266. https://doi.org/10.1016/j.polymer.2017.03.007
[23] Sharma A., Smith J., Walters K., Rick S.: J. Chem. Phys., 2016, 145, 234906. https://doi.org/10.1063/1.4972062
[24] Patel K., Chockalingam R., Natarajan U.: Mol. Simul., 2017, 43, 691. https://doi.org/10.1080/08927022.2017.1295454
[25] Jha K., Desai S., Li J., Larson G.: Polymers, 2014, 6, 1414. https://doi.org/10.3390/polym6051414
[26] Reith D., Müller B., Müller-Plathe F., Wiegand S.: J. Chem. Phys., 2002, 116, 9100. https://doi.org/10.1063/1.1471901
[27] Chockalingam R., Natarajan U.: Mol. Simul., 2015, 41, 1110. https://doi.org/10.1080/08927022.2014.947481
[28] Sappidi P., Natarajan U.: J. Mol. Graphics Model., 2017, 75, 306. https://doi.org/https://doi.org/10.1016/j.jmgm.2017.04.007
[29] Sulatha M., Natarajan U.: Ind. Eng. Chem. Res., 2011, 50, 11785. https://doi.org/10.1021/ie2014845
[30] Kyrychenko A., Korsun O., Gubin I. et al.: J. Phys. Chem. C, 2015, 119, 7888. https://doi.org/10.1021/jp510369a
[31] Kyrychenko A., Pasko D., Kalugin O.: Phys. Chem. Chem. Phys., 2017, 19, 8742. https://doi.org/10.1039/C6CP05562A
[32] Berendsen H., Grigera J., Straatsma T.: J. Phys. Chem., 1987, 91, 6269. https://doi.org/10.1021/j100308a038
[33] Bussi G., Donadio D., Parrinello M.: J. Chem. Phys., 2007, 126, 014101/1. https://doi.org/10.1063/1.2408420
[34] Darden T., York D., Pedersen L.: J. Chem. Phys., 1993, 98, 10089. https://doi.org/10.1063/1.464397
[35] Hess B., Bekker H., Berendsen H., Fraaije J.: J. Comput. Chem., 1997, 18, 1463. https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H
[36] Hess B.: J. Chem. Theory Comput., 2008, 4, 116. https://doi.org/10.1021/ct700200b
[37]Van Der Spoel D., Lindahl E., Hess B. et al.: J. Comput. Chem., 2005, 26, 1701. https://doi.org/10.1002/jcc.20291
[38] Humphrey W., Dalke A., Schulten K.: J. Mol. Graphics, 1996, 14, 33. https://doi.org/10.1016/0263-7855(96)00018-5
[39] Kyrychenko A.: Method. Appl. Fluoresc., 2015, 3, 042003/1. https://doi.org/10.1088/2050-6120/3/4/042003
[40] Laguecir A., Ulrich S., Labille J. et al.: Eur. Polym. J., 2006, 42, 1135. https://doi.org/10.1016/j.eurpolymj.2005.11.023
[41] Van Der Spoel D., Lindahl E., Hess B. et al.: Gromacs user manual version 4.5.4. www.gromacs.org, 2010.
[42] Svechkarev D., Kyrychenko A., Payne W., Mohs A.: Soft Matter., 2018, 14, 4762. https://doi.org/10.1039/C8SM00908B