FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3085269564> ?p ?o ?g. }

• W3085269564 endingPage "114334" @default.
• W3085269564 startingPage "114334" @default.
• W3085269564 abstract "In the present article, transfer efficiency of graphyne's family members as Idarubicin drug delivery systems is evaluated by a combined density functional theory and molecular dynamics simulation approaches in the liquid water. The density functional theory computations such as Non-Covalent Interaction methodology allow the classification of the interatomic interaction of drug molecule with nanosheet as a weak interaction with the adsorption strength value of −81.305 kJ/mol. The density functional theory calculations approve the physical nature of Idarubicin anti-cancer drug interaction with graphydine nanosheet. It is found that graphydine as a good drug delivery vector can carry and deliver Idarubicin drug into the cells without significant changes in the structural and electronic properties of drug molecule in the delivery process. Furthermore, the dynamic behavior of Idarubicin loading on the graphyne-3 nanosheet is investigated utilizing molecular dynamics simulation. It is observed that drug molecules move toward the nanocarrier at the initial time of simulation and adsorb with the parallel orientation relative to the nanosheet surface. Furthermore, molecular dynamics simulation is applied to explore the effects of electric field (magnitude and direction) on the adsorption of Idarubicin drugs on the nanosheet surface. It is found that when the electric field is introduced into the simulation system in z- and xy-directions, the van der Waals interaction energy value shows the increasing trend. In other words, the interaction between the adsorbed drug and nanosheet can be strengthened by applying the electric fields in z- and xy-directions." @default.
• W3085269564 created "2020-09-21" @default.
• W3085269564 creator A5043002398 @default.
• W3085269564 creator A5075596716 @default.
• W3085269564 date "2020-12-01" @default.
• W3085269564 modified "2023-09-24" @default.
• W3085269564 title "Two dimensional porous frameworks of graphyne family as therapeutic delivery vehicles for Idarubicin biomolecule in silico: Density functional theory and molecular dynamics simulation" @default.
• W3085269564 cites W1031578623 @default.
• W3085269564 cites W1965173894 @default.
• W3085269564 cites W1967883617 @default.
• W3085269564 cites W1970569827 @default.
• W3085269564 cites W1973570873 @default.
• W3085269564 cites W1976787731 @default.
• W3085269564 cites W1980419364 @default.
• W3085269564 cites W1981432390 @default.
• W3085269564 cites W1988862874 @default.
• W3085269564 cites W1989037178 @default.
• W3085269564 cites W1991631301 @default.
• W3085269564 cites W2004671830 @default.
• W3085269564 cites W2007840793 @default.
• W3085269564 cites W2008116545 @default.
• W3085269564 cites W2008708918 @default.
• W3085269564 cites W2011515193 @default.
• W3085269564 cites W2029667189 @default.
• W3085269564 cites W2040130143 @default.
• W3085269564 cites W2047937197 @default.
• W3085269564 cites W2050156185 @default.
• W3085269564 cites W2055651304 @default.
• W3085269564 cites W2058122340 @default.
• W3085269564 cites W2063639336 @default.
• W3085269564 cites W2079443812 @default.
• W3085269564 cites W2082791606 @default.
• W3085269564 cites W2090984104 @default.
• W3085269564 cites W2104919283 @default.
• W3085269564 cites W2132262459 @default.
• W3085269564 cites W2132525235 @default.
• W3085269564 cites W2148941593 @default.
• W3085269564 cites W2150697053 @default.
• W3085269564 cites W2164827516 @default.
• W3085269564 cites W2171445884 @default.
• W3085269564 cites W2172812149 @default.
• W3085269564 cites W2413413746 @default.
• W3085269564 cites W2527026249 @default.
• W3085269564 cites W2592058745 @default.
• W3085269564 cites W2607145707 @default.
• W3085269564 cites W2731061882 @default.
• W3085269564 cites W2739816760 @default.
• W3085269564 cites W2751077335 @default.
• W3085269564 cites W2755833390 @default.
• W3085269564 cites W2765499545 @default.
• W3085269564 cites W2767801444 @default.
• W3085269564 cites W2769690416 @default.
• W3085269564 cites W2776866403 @default.
• W3085269564 cites W2788392567 @default.
• W3085269564 cites W2789515832 @default.
• W3085269564 cites W2793405511 @default.
• W3085269564 cites W2801285657 @default.
• W3085269564 cites W2804230821 @default.
• W3085269564 cites W2807824016 @default.
• W3085269564 cites W2856195670 @default.
• W3085269564 cites W2883251402 @default.
• W3085269564 cites W2889495205 @default.
• W3085269564 cites W2907974104 @default.
• W3085269564 cites W2933364911 @default.
• W3085269564 cites W2971843381 @default.
• W3085269564 cites W3000227754 @default.
• W3085269564 cites W3013775882 @default.
• W3085269564 cites W3022777106 @default.
• W3085269564 cites W3026959691 @default.
• W3085269564 cites W4253679382 @default.
• W3085269564 cites W4254556493 @default.
• W3085269564 doi "https://doi.org/10.1016/j.molliq.2020.114334" @default.
• W3085269564 hasPublicationYear "2020" @default.
• W3085269564 type Work @default.
• W3085269564 sameAs 3085269564 @default.
• W3085269564 citedByCount "8" @default.
• W3085269564 countsByYear W30852695642021 @default.
• W3085269564 countsByYear W30852695642022 @default.
• W3085269564 countsByYear W30852695642023 @default.
• W3085269564 crossrefType "journal-article" @default.
• W3085269564 hasAuthorship W3085269564A5043002398 @default.
• W3085269564 hasAuthorship W3085269564A5075596716 @default.
• W3085269564 hasConcept C126061179 @default.
• W3085269564 hasConcept C147597530 @default.
• W3085269564 hasConcept C152365726 @default.
• W3085269564 hasConcept C159467904 @default.
• W3085269564 hasConcept C171250308 @default.
• W3085269564 hasConcept C178790620 @default.
• W3085269564 hasConcept C185592680 @default.
• W3085269564 hasConcept C192562407 @default.
• W3085269564 hasConcept C32909587 @default.
• W3085269564 hasConcept C51967427 @default.
• W3085269564 hasConcept C59593255 @default.
• W3085269564 hasConceptScore W3085269564C126061179 @default.
• W3085269564 hasConceptScore W3085269564C147597530 @default.
• W3085269564 hasConceptScore W3085269564C152365726 @default.
• W3085269564 hasConceptScore W3085269564C159467904 @default.
• W3085269564 hasConceptScore W3085269564C171250308 @default.

• next