Please use this identifier to cite or link to this item: http://ena.lp.edu.ua:8080/handle/ntb/55761
Title: Structure and Dynamics of Pyrene-Labeled Poly(Acrylic Acid): Molecular Dynamics Simulation Study
Other Titles: Будова та динаміка пірен-міченої поліакрилової кислоти: молекулярнодинамічне моделювання
Authors: Slavgorodska, Maria
Kyrychenko, Alexander
Affiliation: V. N. Karazin Kharkiv National University
Bibliographic description (Ukraine): Slavgorodska M. Structure and Dynamics of Pyrene-Labeled Poly(Acrylic Acid): Molecular Dynamics Simulation Study / Maria Slavgorodska, Alexander Kyrychenko // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2020. — Vol 14. — No 1. — P. 76–80.
Bibliographic description (International): Slavgorodska M. Structure and Dynamics of Pyrene-Labeled Poly(Acrylic Acid): Molecular Dynamics Simulation Study / Maria Slavgorodska, Alexander Kyrychenko // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2020. — Vol 14. — No 1. — P. 76–80.
Is part of: Chemistry & Chemical Technology, 1 (14), 2020
Issue: 1
Issue Date: 24-Jan-2020
Publisher: Видавництво Львівської політехніки
Lviv Politechnic Publishing House
Place of the edition/event: Львів
Lviv
DOI: doi.org/10.23939/chcht14.01.076
Keywords: поліакрилова кислота
пірен
флуоресцентний зонд
конформаційна динаміка
молекулярнодинамічне моделювання
poly(acrylic acid)
pyrene
fluorescent probe
conformational dynamics
molecular dynamics simulations
Number of pages: 5
Page range: 76-80
Start page: 76
End page: 80
Abstract: Розроблено атомістичну модель для молекулярно-динамічного моделювання (МД) нерозгалуженої поліакрилової кислоти (ПАК), яка містить два піренові зонди на кінцях ланцюга. За результатами МД моделювання будови та конформаційної поведінки пірен-міченої ПАК як функції ступеня дисоціації карбоксильних груп (α) встановлено, що піренові замісники здатні суттєво впливати на конформаційну поведінку ПАК. При кислому рН (α = 0) полімерний ланцюг ПАК згортається у форму глобули, при цьому два піренові замісника утворюють π-π стекінгові дімери. Однак, в лужному рН (α = 1) ПАК ланцюг розгортається та вивільняє піренові зонди у водне середовище.
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.
URI: http://ena.lp.edu.ua:8080/handle/ntb/55761
Copyright owner: © Національний університет “Львівська політехніка”, 2020
© Slavgorodska M., Kyrychenko A., 2020
URL for reference material: https://doi.org/10.1533/9781845690830.2.214
https://doi.org/10.1080/03639045.2018.1438467
https://doi.org/10.1039/C6PY01585A
https://doi.org/10.1021/ma00165a025
https://doi.org/10.1021/ma951087p
https://doi.org/10.1021/cr00018a001
https://doi.org/10.1021/jp050236v
https://doi.org/10.1021/jp9917190
https://doi.org/10.1021/acs.macromol.6b02455
https://doi.org/10.1021/jp0346054
https://doi.org/10.1016/j.progpolymsci.2009.10.002
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https://doi.org/10.1016/j.eurpolymj.2005.11.023
https://doi.org/10.1039/C8SM00908B
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[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/P.6PY01585A
[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/P.7CP02460F
[21] Qin S., Yong X., Soft Matter., 2017, 13, 5137. https://doi.org/10.1039/P.7SM00637C
[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/P.6CP05562A
[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/P.8SM00908B
Content type: Article
Appears in Collections:Chemistry & Chemical Technology. – 2020. – Vol. 14, No. 1



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