| DC Field | Value | Language |
|---|
| dc.contributor.author | Slavgorodska, Maria | |
| dc.contributor.author | Kyrychenko, Alexander | |
| dc.date.accessioned | 2020-12-23T13:23:50Z | - |
| dc.date.available | 2020-12-23T13:23:50Z | - |
| dc.date.created | 2020-01-24 | |
| dc.date.issued | 2020-01-24 | |
| dc.identifier.citation | 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. | |
| dc.identifier.uri | https://ena.lpnu.ua/handle/ntb/55761 | - |
| dc.description.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. | |
| dc.description.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. | |
| dc.format.extent | 76-80 | |
| dc.language.iso | en | |
| dc.publisher | Видавництво Львівської політехніки | |
| dc.publisher | Lviv Politechnic Publishing House | |
| dc.relation.ispartof | Chemistry & Chemical Technology, 1 (14), 2020 | |
| dc.relation.uri | https://doi.org/10.1533/9781845690830.2.214 | |
| dc.relation.uri | https://doi.org/10.1080/03639045.2018.1438467 | |
| dc.relation.uri | https://doi.org/10.1039/C6PY01585A | |
| dc.relation.uri | https://doi.org/10.1021/ma00165a025 | |
| dc.relation.uri | https://doi.org/10.1021/ma951087p | |
| dc.relation.uri | https://doi.org/10.1021/cr00018a001 | |
| dc.relation.uri | https://doi.org/10.1021/jp050236v | |
| dc.relation.uri | https://doi.org/10.1021/jp9917190 | |
| dc.relation.uri | https://doi.org/10.1021/acs.macromol.6b02455 | |
| dc.relation.uri | https://doi.org/10.1021/jp0346054 | |
| dc.relation.uri | https://doi.org/10.1016/j.progpolymsci.2009.10.002 | |
| dc.relation.uri | https://doi.org/10.1021/jp1020214 | |
| dc.relation.uri | https://doi.org/10.1021/cr3002643 | |
| dc.relation.uri | https://doi.org/10.1016/j.addr.2006.09.020 | |
| dc.relation.uri | https://doi.org/10.1021/acsnano.6b00870 | |
| dc.relation.uri | https://doi.org/10.1016/j.progpolymsci.2009.10.004 | |
| dc.relation.uri | https://doi.org/10.1021/am503200p | |
| dc.relation.uri | https://doi.org/10.1002/marc.201300863 | |
| dc.relation.uri | https://doi.org/https://doi.org/10.1016/j.carbpol.2017.10.054 | |
| dc.relation.uri | https://doi.org/10.1039/C7CP02460F | |
| dc.relation.uri | https://doi.org/10.1039/C7SM00637C | |
| dc.relation.uri | https://doi.org/10.1016/j.polymer.2017.03.007 | |
| dc.relation.uri | https://doi.org/10.1063/1.4972062 | |
| dc.relation.uri | https://doi.org/10.1080/08927022.2017.1295454 | |
| dc.relation.uri | https://doi.org/10.3390/polym6051414 | |
| dc.relation.uri | https://doi.org/10.1063/1.1471901 | |
| dc.relation.uri | https://doi.org/10.1080/08927022.2014.947481 | |
| dc.relation.uri | https://doi.org/https://doi.org/10.1016/j.jmgm.2017.04.007 | |
| dc.relation.uri | https://doi.org/10.1021/ie2014845 | |
| dc.relation.uri | https://doi.org/10.1021/jp510369a | |
| dc.relation.uri | https://doi.org/10.1039/C6CP05562A | |
| dc.relation.uri | https://doi.org/10.1021/j100308a038 | |
| dc.relation.uri | https://doi.org/10.1063/1.2408420 | |
| dc.relation.uri | https://doi.org/10.1063/1.464397 | |
| dc.relation.uri | https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H | |
| dc.relation.uri | https://doi.org/10.1021/ct700200b | |
| dc.relation.uri | https://doi.org/10.1002/jcc.20291 | |
| dc.relation.uri | https://doi.org/10.1016/0263-7855(96)00018-5 | |
| dc.relation.uri | https://doi.org/10.1088/2050-6120/3/4/042003 | |
| dc.relation.uri | https://doi.org/10.1016/j.eurpolymj.2005.11.023 | |
| dc.relation.uri | https://doi.org/10.1039/C8SM00908B | |
| dc.subject | поліакрилова кислота | |
| dc.subject | пірен | |
| dc.subject | флуоресцентний зонд | |
| dc.subject | конформаційна динаміка | |
| dc.subject | молекулярнодинамічне моделювання | |
| dc.subject | poly(acrylic acid) | |
| dc.subject | pyrene | |
| dc.subject | fluorescent probe | |
| dc.subject | conformational dynamics | |
| dc.subject | molecular dynamics simulations | |
| dc.title | Structure and Dynamics of Pyrene-Labeled Poly(Acrylic Acid): Molecular Dynamics Simulation Study | |
| dc.title.alternative | Будова та динаміка пірен-міченої поліакрилової кислоти: молекулярнодинамічне моделювання | |
| dc.type | Article | |
| dc.rights.holder | © Національний університет “Львівська політехніка”, 2020 | |
| dc.rights.holder | © Slavgorodska M., Kyrychenko A., 2020 | |
| dc.contributor.affiliation | V. N. Karazin Kharkiv National University | |
| dc.format.pages | 5 | |
| dc.identifier.citationen | 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. | |
| dc.identifier.doi | doi.org/10.23939/chcht14.01.076 | |
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| dc.relation.referencesen | [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 | |
| dc.relation.referencesen | [2] Saroj S., Rajput S., Drug Dev. Ind. Pharm., 2018, 44, 1198. https://doi.org/10.1080/03639045.2018.1438467 | |
| dc.relation.referencesen | [3] Wei M., Gao Y., Li X., Serpe M., Polym. Chem., 2017, 8, 127. https://doi.org/10.1039/P.6PY01585A | |
| dc.relation.referencesen | [4] Arora K., Hwang K., Turro N., Macromolecues, 1986, 19, 2806. https://doi.org/10.1021/ma00165a025 | |
| dc.relation.referencesen | [5] Kramer M., Steger J., Hu Y., McCormick C., Macromolecules, 1996, 29, 1992. https://doi.org/10.1021/ma951087p | |
| dc.relation.referencesen | [6] Winnik F., Chem. Rev., 1993, 93, 587. https://doi.org/10.1021/cr00018a001 | |
| dc.relation.referencesen | [7] Costa T., Miguel Md., Lindman B. et al., J. Phys. Chem. B, 2005, 109, 11478. https://doi.org/10.1021/jp050236v | |
| dc.relation.referencesen | [8] Pokhrel M., Bossmann S., J. Phys. Chem. B, 2000, 104, 2215. https://doi.org/10.1021/jp9917190 | |
| dc.relation.referencesen | [9] Farhangi S., Casier R., Li L. et al., Macromolecules, 2016, 49, 9597. https://doi.org/10.1021/acs.macromol.6b02455 | |
| dc.relation.referencesen | [10] Seixas de Melo J., Costa T., Miguel Md. et al., J. Phys. Chem. B, 2003, 107, 12605. https://doi.org/10.1021/jp0346054 | |
| dc.relation.referencesen | [11] Liu F., Urban M., Prog. Polym. Sci., 2010, 35, 3. https://doi.org/10.1016/j.progpolymsci.2009.10.002 | |
| dc.relation.referencesen | [12] Costa T., de Melo S., Castro C. et al., J. Phys. Chem. B, 2010, 114, 12439. https://doi.org/10.1021/jp1020214 | |
| dc.relation.referencesen | [13] Ramos J., Forcada J., Hidalgo-Alvarez R., Chem. Rev., 2014, 114, 367. https://doi.org/10.1021/cr3002643 | |
| dc.relation.referencesen | [14] Schmaljohann D., Adv. Drug Delivery Rev., 2006, 58, 1655. https://doi.org/10.1016/j.addr.2006.09.020 | |
| dc.relation.referencesen | [15] Wang S., Huang P., Chen X., ACS Nano, 2016, 10, 2991. https://doi.org/10.1021/acsnano.6b00870 | |
| dc.relation.referencesen | [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 | |
| dc.relation.referencesen | [17] Gao Y., Ahiabu A., Serpe M., ACS Appl. Mater. Inter., 2014, 6, 13749. https://doi.org/10.1021/am503200p | |
| dc.relation.referencesen | [18] Feng N., Dong J., Han G., Wang G., Macromol. Rapid Commun., 2014, 35, 721. https://doi.org/10.1002/marc.201300863 | |
| dc.relation.referencesen | [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 | |
| dc.relation.referencesen | [20] Zhou X., Zhao K., Phys. Chem. Chem. Phys., 2017, 19, 20559. https://doi.org/10.1039/P.7CP02460F | |
| dc.relation.referencesen | [21] Qin S., Yong X., Soft Matter., 2017, 13, 5137. https://doi.org/10.1039/P.7SM00637C | |
| dc.relation.referencesen | [22] Katiyar R., Jha P., Polymer, 2017, 114, 266. https://doi.org/10.1016/j.polymer.2017.03.007 | |
| dc.relation.referencesen | [23] Sharma A., Smith J., Walters K., Rick S., J. Chem. Phys., 2016, 145, 234906. https://doi.org/10.1063/1.4972062 | |
| dc.relation.referencesen | [24] Patel K., Chockalingam R., Natarajan U., Mol. Simul., 2017, 43, 691. https://doi.org/10.1080/08927022.2017.1295454 | |
| dc.relation.referencesen | [25]Jha K., Desai S., Li J., Larson G., Polymers, 2014, 6, 1414. https://doi.org/10.3390/polym6051414 | |
| dc.relation.referencesen | [26] Reith D., Müller B., Müller-Plathe F., Wiegand S., J. Chem. Phys., 2002, 116, 9100. https://doi.org/10.1063/1.1471901 | |
| dc.relation.referencesen | [27] Chockalingam R., Natarajan U., Mol. Simul., 2015, 41, 1110. https://doi.org/10.1080/08927022.2014.947481 | |
| dc.relation.referencesen | [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 | |
| dc.relation.referencesen | [29] Sulatha M., Natarajan U., Ind. Eng. Chem. Res., 2011, 50, 11785. https://doi.org/10.1021/ie2014845 | |
| dc.relation.referencesen | [30] Kyrychenko A., Korsun O., Gubin I. et al., J. Phys. Chem. C, 2015, 119, 7888. https://doi.org/10.1021/jp510369a | |
| dc.relation.referencesen | [31] Kyrychenko A., Pasko D., Kalugin O., Phys. Chem. Chem. Phys., 2017, 19, 8742. https://doi.org/10.1039/P.6CP05562A | |
| dc.relation.referencesen | [32] Berendsen H., Grigera J., Straatsma T., J. Phys. Chem., 1987, 91, 6269. https://doi.org/10.1021/j100308a038 | |
| dc.relation.referencesen | [33] Bussi G., Donadio D., Parrinello M., J. Chem. Phys., 2007, 126, 014101/1. https://doi.org/10.1063/1.2408420 | |
| dc.relation.referencesen | [34] Darden T., York D., Pedersen L., J. Chem. Phys., 1993, 98, 10089. https://doi.org/10.1063/1.464397 | |
| dc.relation.referencesen | [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 | |
| dc.relation.referencesen | [36] Hess B., J. Chem. Theory Comput., 2008, 4, 116. https://doi.org/10.1021/ct700200b | |
| dc.relation.referencesen | [37]Van Der Spoel D., Lindahl E., Hess B. et al., J. Comput. Chem., 2005, 26, 1701. https://doi.org/10.1002/jcc.20291 | |
| dc.relation.referencesen | [38] Humphrey W., Dalke A., Schulten K., J. Mol. Graphics, 1996, 14, 33. https://doi.org/10.1016/0263-7855(96)00018-5 | |
| dc.relation.referencesen | [39] Kyrychenko A., Method. Appl. Fluoresc., 2015, 3, 042003/1. https://doi.org/10.1088/2050-6120/3/4/042003 | |
| dc.relation.referencesen | [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 | |
| dc.relation.referencesen | [41] Van Der Spoel D., Lindahl E., Hess B. et al., Gromacs user manual version 4.5.4. www.gromacs.org, 2010. | |
| dc.relation.referencesen | [42] Svechkarev D., Kyrychenko A., Payne W., Mohs A., Soft Matter., 2018, 14, 4762. https://doi.org/10.1039/P.8SM00908B | |
| dc.citation.issue | 1 | |
| dc.citation.spage | 76 | |
| dc.citation.epage | 80 | |
| dc.coverage.placename | Львів | |
| dc.coverage.placename | Lviv | |
| Appears in Collections: | Chemistry & Chemical Technology. – 2020. – Vol. 14, No. 1
|
