https://oldena.lpnu.ua/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: | https://ena.lpnu.ua/handle/ntb/55761 |
| Copyright owner: | © Національний університет “Львівська політехніка”, 2020 © Slavgorodska M., Kyrychenko A., 2020 |
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| Content type: | Article |
| Appears in Collections: | Chemistry & Chemical Technology. – 2020. – Vol. 14, No. 1 |
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