Matches in SemOpenAlex for { <https://semopenalex.org/work/W2913524911> ?p ?o ?g. }
- W2913524911 endingPage "293" @default.
- W2913524911 startingPage "285" @default.
- W2913524911 abstract "Abstract The solute-membrane interactions play an important role in adsorption and consequently rejection of trace organic compounds (TrOCs) by nanofiltration (NF) membranes, while the various specific interactions are yet to be identified and quantified. In this study, molecular docking was for the first time explored as a simulation and computation approach to elucidating the solute-membrane interactions. The binding modes between several pharmaceuticals (PhACs) and the polyamide (PA) material in different protonation/deprotonation states were simulated, and the specific interactions including hydrogen bonding, π-π stacking, π-cation interaction and ionic bridge binding were identified. Binding energies consisting of van der Waals and electrostatic components were calculated by the Grid scoring of docking, which quantitatively confirmed the contributions of various interactions to the adsorption of PhACs onto the membrane. Regression analysis showed that the adsorbed amounts could be well described jointly by the binding energies and two molecular descriptors of PhACs (i.e., solubility (logS) and polarity (MR)), which depict the effects of solute-membrane and solute-water interactions, respectively. This study provided valuable information to better understanding the adsorption mechanisms which greatly affect the rejection of TrOCs by NF membranes." @default.
- W2913524911 created "2019-02-21" @default.
- W2913524911 creator A5001357521 @default.
- W2913524911 creator A5002190644 @default.
- W2913524911 creator A5002886732 @default.
- W2913524911 creator A5006623989 @default.
- W2913524911 creator A5010099748 @default.
- W2913524911 creator A5047372535 @default.
- W2913524911 creator A5055679207 @default.
- W2913524911 date "2019-05-01" @default.
- W2913524911 modified "2023-10-15" @default.
- W2913524911 title "Exploring the interactions of organic micropollutants with polyamide nanofiltration membranes: A molecular docking study" @default.
- W2913524911 cites W1031578623 @default.
- W2913524911 cites W1510015919 @default.
- W2913524911 cites W1967770098 @default.
- W2913524911 cites W1975238269 @default.
- W2913524911 cites W1986240377 @default.
- W2913524911 cites W1988882990 @default.
- W2913524911 cites W1991398739 @default.
- W2913524911 cites W2000118825 @default.
- W2913524911 cites W2021591445 @default.
- W2913524911 cites W2024634150 @default.
- W2913524911 cites W2037766564 @default.
- W2913524911 cites W2043429268 @default.
- W2913524911 cites W2047489970 @default.
- W2913524911 cites W2054413876 @default.
- W2913524911 cites W2058695407 @default.
- W2913524911 cites W2065921526 @default.
- W2913524911 cites W2069897233 @default.
- W2913524911 cites W2071651272 @default.
- W2913524911 cites W2078708930 @default.
- W2913524911 cites W2079071921 @default.
- W2913524911 cites W2081659282 @default.
- W2913524911 cites W2082465715 @default.
- W2913524911 cites W2088839951 @default.
- W2913524911 cites W2089271996 @default.
- W2913524911 cites W2090967772 @default.
- W2913524911 cites W2100678718 @default.
- W2913524911 cites W2110283222 @default.
- W2913524911 cites W2113983279 @default.
- W2913524911 cites W2131593287 @default.
- W2913524911 cites W2132629607 @default.
- W2913524911 cites W2140706113 @default.
- W2913524911 cites W2142820798 @default.
- W2913524911 cites W2169013251 @default.
- W2913524911 cites W218409476 @default.
- W2913524911 cites W2320794742 @default.
- W2913524911 cites W2327637448 @default.
- W2913524911 cites W2514866134 @default.
- W2913524911 cites W2556710749 @default.
- W2913524911 cites W2586403282 @default.
- W2913524911 cites W2652445342 @default.
- W2913524911 cites W2782102279 @default.
- W2913524911 cites W2788877324 @default.
- W2913524911 cites W2789479904 @default.
- W2913524911 cites W2792838481 @default.
- W2913524911 doi "https://doi.org/10.1016/j.memsci.2019.02.017" @default.
- W2913524911 hasPublicationYear "2019" @default.
- W2913524911 type Work @default.
- W2913524911 sameAs 2913524911 @default.
- W2913524911 citedByCount "33" @default.
- W2913524911 countsByYear W29135249112020 @default.
- W2913524911 countsByYear W29135249112021 @default.
- W2913524911 countsByYear W29135249112022 @default.
- W2913524911 countsByYear W29135249112023 @default.
- W2913524911 crossrefType "journal-article" @default.
- W2913524911 hasAuthorship W2913524911A5001357521 @default.
- W2913524911 hasAuthorship W2913524911A5002190644 @default.
- W2913524911 hasAuthorship W2913524911A5002886732 @default.
- W2913524911 hasAuthorship W2913524911A5006623989 @default.
- W2913524911 hasAuthorship W2913524911A5010099748 @default.
- W2913524911 hasAuthorship W2913524911A5047372535 @default.
- W2913524911 hasAuthorship W2913524911A5055679207 @default.
- W2913524911 hasConcept C127413603 @default.
- W2913524911 hasConcept C146763847 @default.
- W2913524911 hasConcept C159110408 @default.
- W2913524911 hasConcept C178790620 @default.
- W2913524911 hasConcept C185592680 @default.
- W2913524911 hasConcept C190399342 @default.
- W2913524911 hasConcept C41625074 @default.
- W2913524911 hasConcept C41685203 @default.
- W2913524911 hasConcept C42360764 @default.
- W2913524911 hasConcept C55493867 @default.
- W2913524911 hasConcept C71924100 @default.
- W2913524911 hasConceptScore W2913524911C127413603 @default.
- W2913524911 hasConceptScore W2913524911C146763847 @default.
- W2913524911 hasConceptScore W2913524911C159110408 @default.
- W2913524911 hasConceptScore W2913524911C178790620 @default.
- W2913524911 hasConceptScore W2913524911C185592680 @default.
- W2913524911 hasConceptScore W2913524911C190399342 @default.
- W2913524911 hasConceptScore W2913524911C41625074 @default.
- W2913524911 hasConceptScore W2913524911C41685203 @default.
- W2913524911 hasConceptScore W2913524911C42360764 @default.
- W2913524911 hasConceptScore W2913524911C55493867 @default.
- W2913524911 hasConceptScore W2913524911C71924100 @default.
- W2913524911 hasFunder F4320321001 @default.
- W2913524911 hasFunder F4320321133 @default.
- W2913524911 hasFunder F4320326924 @default.