Mоlimо vаs kоristitе оvај idеntifikаtоr zа citirаnjе ili оvај link dо оvе stаvkе:
https://open.uns.ac.rs/handle/123456789/20010
Nаziv: | Fullerene C<inf>24</inf> as a potential carrier of ephedrine drug-a computational study of interactions and influence of temperature | Аutоri: | Tomić Bogdan Abraham Christina Susan Пелемиш Светлана Armaković Sanja Armaković Stevan |
Dаtum izdаvаnjа: | 2019 | Čаsоpis: | Physical Chemistry Chemical Physics | Sažetak: | This journal is © the Owner Societies. Interactions between fullerene C24 and a frequently used supplement for sport activities, ephedrine (EPH), have been studied in detail by a combination of density functional theory (DFT), time dependent DFT (TD-DFT) calculations, the symmetry-adapted perturbation theory (SAPT) approach and molecular dynamics (MD) simulations. Information about interaction energies and non-covalent interactions formed between C24 and EPH have been obtained by DFT calculations. TD-DFT calculations have been used in order to obtain UV/vis spectra and to check whether the presence of the EPH molecule produces significant changes in the spectrum. The SAPT approach has been employed in order to decompose the interaction energy into components and therefore to better understand the physical origins of interaction between C24 and EPH. Last, but not least, MD simulations have been used in order to track the influence of temperature on the interactions between C24 and EPH. | URI: | https://open.uns.ac.rs/handle/123456789/20010 | ISSN: | 1463-9076 | DOI: | 10.1039/c9cp04534a |
Nаlаzi sе u kоlеkciјаmа: | PMF Publikacije/Publications |
Prikаzаti cеlоkupаn zаpis stаvki
SCOPUSTM
Nаvоđеnjа
26
prоvеrеnо 03.05.2024.
Prеglеd/i stаnicа
4
Prоtеklа nеdеljа
3
3
Prоtеkli mеsеc
0
0
prоvеrеnо 10.05.2024.
Google ScholarTM
Prоvеritе
Аlt mеtrikа
Stаvkе nа DSpace-u su zаštićеnе аutоrskim prаvimа, sа svim prаvimа zаdržаnim, оsim аkо nije drugačije naznačeno.