DC pole | Wartość | Język |
dc.contributor.author | Phan, Anh D. | - |
dc.contributor.author | Wakabayashi, Katsunori | - |
dc.contributor.author | Paluch, Marian | - |
dc.contributor.author | Lamef, Vu D. | - |
dc.date.accessioned | 2020-02-10T08:45:04Z | - |
dc.date.available | 2020-02-10T08:45:04Z | - |
dc.date.issued | 2019 | - |
dc.identifier.citation | "RSC Advances" 2019, iss. 69, s. 40214-40221 | pl_PL |
dc.identifier.issn | 2046-2069 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.12128/12500 | - |
dc.description.abstract | Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and collective molecular rearrangement beyond the first coordination shell. The coupling between local and non-local dynamics behaves distinctly in different substances. Theoretical calculations for the structural relaxation time, glass transition temperature, and dynamic fragility are carried out over twenty-two amorphous drugs and polymers. Numerical results have a quantitatively good accordance with experimental data and the extracted physical quantities using the Vogel-Fulche-Tammann fit function and machine learning. The machine learning method reveals the linear relation between the glass transition temperature and the melting point, which is a key factor for pharmaceutical solubility. Our predictive approaches are reliable tools for developing drug formulations. | pl_PL |
dc.language.iso | en | pl_PL |
dc.rights | Uznanie autorstwa-Użycie niekomercyjne 3.0 Polska | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc/3.0/pl/ | * |
dc.subject | Amorphous drugs | pl_PL |
dc.subject | Machine learning method | pl_PL |
dc.title | Effects of cooling rate on structural relaxation in amorphous drugs: elastically collective nonlinear langevin equation theory and machine learning study | pl_PL |
dc.type | info:eu-repo/semantics/article | pl_PL |
dc.identifier.doi | 10.1039/c9ra08441j | - |
Pojawia się w kolekcji: | Artykuły (WNŚiT)
|