Structure and Dynamics of Pyrene-Labeled Poly(Acrylic Acid): Molecular Dynamics Simulation Study

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dc.citation.epage80
dc.citation.issue1
dc.citation.spage76
dc.contributor.affiliationV. N. Karazin Kharkiv National University
dc.contributor.authorSlavgorodska, Maria
dc.contributor.authorKyrychenko, Alexander
dc.coverage.placenameЛьвів
dc.coverage.placenameLviv
dc.date.accessioned2020-12-23T13:23:50Z
dc.date.available2020-12-23T13:23:50Z
dc.date.created2020-01-24
dc.date.issued2020-01-24
dc.description.abstractРозроблено 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.abstractAn 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.extent76-80
dc.format.pages5
dc.identifier.citationSlavgorodska 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.citationenSlavgorodska 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.doidoi.org/10.23939/chcht14.01.076
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/55761
dc.language.isoen
dc.publisherВидавництво Львівської політехніки
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 1 (14), 2020
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dc.relation.urihttps://doi.org/10.1533/9781845690830.2.214
dc.relation.urihttps://doi.org/10.1080/03639045.2018.1438467
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dc.relation.urihttps://doi.org/10.1021/ma00165a025
dc.relation.urihttps://doi.org/10.1021/ma951087p
dc.relation.urihttps://doi.org/10.1021/cr00018a001
dc.relation.urihttps://doi.org/10.1021/jp050236v
dc.relation.urihttps://doi.org/10.1021/jp9917190
dc.relation.urihttps://doi.org/10.1021/acs.macromol.6b02455
dc.relation.urihttps://doi.org/10.1021/jp0346054
dc.relation.urihttps://doi.org/10.1016/j.progpolymsci.2009.10.002
dc.relation.urihttps://doi.org/10.1021/jp1020214
dc.relation.urihttps://doi.org/10.1021/cr3002643
dc.relation.urihttps://doi.org/10.1016/j.addr.2006.09.020
dc.relation.urihttps://doi.org/10.1021/acsnano.6b00870
dc.relation.urihttps://doi.org/10.1016/j.progpolymsci.2009.10.004
dc.relation.urihttps://doi.org/10.1021/am503200p
dc.relation.urihttps://doi.org/10.1002/marc.201300863
dc.relation.urihttps://doi.org/https://doi.org/10.1016/j.carbpol.2017.10.054
dc.relation.urihttps://doi.org/10.1039/C7CP02460F
dc.relation.urihttps://doi.org/10.1039/C7SM00637C
dc.relation.urihttps://doi.org/10.1016/j.polymer.2017.03.007
dc.relation.urihttps://doi.org/10.1063/1.4972062
dc.relation.urihttps://doi.org/10.1080/08927022.2017.1295454
dc.relation.urihttps://doi.org/10.3390/polym6051414
dc.relation.urihttps://doi.org/10.1063/1.1471901
dc.relation.urihttps://doi.org/10.1080/08927022.2014.947481
dc.relation.urihttps://doi.org/https://doi.org/10.1016/j.jmgm.2017.04.007
dc.relation.urihttps://doi.org/10.1021/ie2014845
dc.relation.urihttps://doi.org/10.1021/jp510369a
dc.relation.urihttps://doi.org/10.1039/C6CP05562A
dc.relation.urihttps://doi.org/10.1021/j100308a038
dc.relation.urihttps://doi.org/10.1063/1.2408420
dc.relation.urihttps://doi.org/10.1063/1.464397
dc.relation.urihttps://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H
dc.relation.urihttps://doi.org/10.1021/ct700200b
dc.relation.urihttps://doi.org/10.1002/jcc.20291
dc.relation.urihttps://doi.org/10.1016/0263-7855(96)00018-5
dc.relation.urihttps://doi.org/10.1088/2050-6120/3/4/042003
dc.relation.urihttps://doi.org/10.1016/j.eurpolymj.2005.11.023
dc.relation.urihttps://doi.org/10.1039/C8SM00908B
dc.rights.holder© Національний університет “Львівська політехніка”, 2020
dc.rights.holder© Slavgorodska M., Kyrychenko A., 2020
dc.subjectполіакрилова кислота
dc.subjectпірен
dc.subjectфлуоресцентний зонд
dc.subjectконформаційна динаміка
dc.subjectмолекулярнодинамічне моделювання
dc.subjectpoly(acrylic acid)
dc.subjectpyrene
dc.subjectfluorescent probe
dc.subjectconformational dynamics
dc.subjectmolecular dynamics simulations
dc.titleStructure and Dynamics of Pyrene-Labeled Poly(Acrylic Acid): Molecular Dynamics Simulation Study
dc.title.alternativeБудова та динаміка пірен-міченої поліакрилової кислоти: молекулярнодинамічне моделювання
dc.typeArticle

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Chemistry & Chemical Technology. – 2020. – Vol. 14, No. 1