FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4366598281> ?p ?o ?g. }

• W4366598281 endingPage "1107" @default.
• W4366598281 startingPage "1102" @default.
• W4366598281 abstract "We applied the quantum mechanics/fluctuating charges (QM/FQ) method to simulate the absorption spectra of three protonated forms of p-hydroxybenzylidene imidazolone (p-HBDI) in water. Configurations of solute-solvent were generated from molecular dynamics (MD) simulation within the context of a hybrid scheme in which solute and solvents were treated at QM and molecular mechanics, respectively. Nonperiodic spherical boundary condition was used. To examine the influence on simulated spectra coming from the geometrical relaxation of solute, the MD simulations were carried out for two cases: frozen and flexible molecular geometry of solute. As a result of our calculations, the simulations using the flexible solute's structure delivered vertical excitation energies closer to experimental data than those of a frozen solute, especially for the neutral case. For spectral broadening, changing from fixed geometry of solute to a flexible one led to a significant increase for both neutral and anionic forms of p-HBDI, but no effect happened for the cationic one." @default.
• W4366598281 created "2023-04-23" @default.
• W4366598281 creator A5078484953 @default.
• W4366598281 creator A5082345844 @default.
• W4366598281 date "2023-04-20" @default.
• W4366598281 modified "2023-10-16" @default.
• W4366598281 title "Quantum mechanics/fluctuating charge calculations for absorption spectra of aqueous green fluorescent protein chromophore" @default.
• W4366598281 cites W1525017613 @default.
• W4366598281 cites W2015835861 @default.
• W4366598281 cites W2025453705 @default.
• W4366598281 cites W2045654358 @default.
• W4366598281 cites W2048094270 @default.
• W4366598281 cites W2055563809 @default.
• W4366598281 cites W2067769676 @default.
• W4366598281 cites W2073328513 @default.
• W4366598281 cites W2094512059 @default.
• W4366598281 cites W2101958915 @default.
• W4366598281 cites W2104548260 @default.
• W4366598281 cites W2107190348 @default.
• W4366598281 cites W2112058742 @default.
• W4366598281 cites W2141100315 @default.
• W4366598281 cites W2145320635 @default.
• W4366598281 cites W2147993766 @default.
• W4366598281 cites W2150345533 @default.
• W4366598281 cites W2163630189 @default.
• W4366598281 cites W2169975692 @default.
• W4366598281 cites W2333408473 @default.
• W4366598281 cites W2462834650 @default.
• W4366598281 cites W2932297636 @default.
• W4366598281 cites W3046662785 @default.
• W4366598281 cites W3048041023 @default.
• W4366598281 cites W3202847872 @default.
• W4366598281 cites W4253890126 @default.
• W4366598281 doi "https://doi.org/10.1002/jccs.202300053" @default.
• W4366598281 hasPublicationYear "2023" @default.
• W4366598281 type Work @default.
• W4366598281 citedByCount "0" @default.
• W4366598281 crossrefType "journal-article" @default.
• W4366598281 hasAuthorship W4366598281A5078484953 @default.
• W4366598281 hasAuthorship W4366598281A5082345844 @default.
• W4366598281 hasConcept C119824511 @default.
• W4366598281 hasConcept C120665830 @default.
• W4366598281 hasConcept C121332964 @default.
• W4366598281 hasConcept C125287762 @default.
• W4366598281 hasConcept C145148216 @default.
• W4366598281 hasConcept C147597530 @default.
• W4366598281 hasConcept C147789679 @default.
• W4366598281 hasConcept C151730666 @default.
• W4366598281 hasConcept C15744967 @default.
• W4366598281 hasConcept C159467904 @default.
• W4366598281 hasConcept C178790620 @default.
• W4366598281 hasConcept C184651966 @default.
• W4366598281 hasConcept C185592680 @default.
• W4366598281 hasConcept C192468462 @default.
• W4366598281 hasConcept C2776029896 @default.
• W4366598281 hasConcept C2779343474 @default.
• W4366598281 hasConcept C30095370 @default.
• W4366598281 hasConcept C41999313 @default.
• W4366598281 hasConcept C4839761 @default.
• W4366598281 hasConcept C59593255 @default.
• W4366598281 hasConcept C62520636 @default.
• W4366598281 hasConcept C75473681 @default.
• W4366598281 hasConcept C77805123 @default.
• W4366598281 hasConcept C84114770 @default.
• W4366598281 hasConcept C86803240 @default.
• W4366598281 hasConceptScore W4366598281C119824511 @default.
• W4366598281 hasConceptScore W4366598281C120665830 @default.
• W4366598281 hasConceptScore W4366598281C121332964 @default.
• W4366598281 hasConceptScore W4366598281C125287762 @default.
• W4366598281 hasConceptScore W4366598281C145148216 @default.
• W4366598281 hasConceptScore W4366598281C147597530 @default.
• W4366598281 hasConceptScore W4366598281C147789679 @default.
• W4366598281 hasConceptScore W4366598281C151730666 @default.
• W4366598281 hasConceptScore W4366598281C15744967 @default.
• W4366598281 hasConceptScore W4366598281C159467904 @default.
• W4366598281 hasConceptScore W4366598281C178790620 @default.
• W4366598281 hasConceptScore W4366598281C184651966 @default.
• W4366598281 hasConceptScore W4366598281C185592680 @default.
• W4366598281 hasConceptScore W4366598281C192468462 @default.
• W4366598281 hasConceptScore W4366598281C2776029896 @default.
• W4366598281 hasConceptScore W4366598281C2779343474 @default.
• W4366598281 hasConceptScore W4366598281C30095370 @default.
• W4366598281 hasConceptScore W4366598281C41999313 @default.
• W4366598281 hasConceptScore W4366598281C4839761 @default.
• W4366598281 hasConceptScore W4366598281C59593255 @default.
• W4366598281 hasConceptScore W4366598281C62520636 @default.
• W4366598281 hasConceptScore W4366598281C75473681 @default.
• W4366598281 hasConceptScore W4366598281C77805123 @default.
• W4366598281 hasConceptScore W4366598281C84114770 @default.
• W4366598281 hasConceptScore W4366598281C86803240 @default.
• W4366598281 hasFunder F4320321040 @default.
• W4366598281 hasIssue "5" @default.
• W4366598281 hasLocation W43665982811 @default.
• W4366598281 hasOpenAccess W4366598281 @default.
• W4366598281 hasPrimaryLocation W43665982811 @default.
• W4366598281 hasRelatedWork W1988665777 @default.
• W4366598281 hasRelatedWork W1998671706 @default.
• W4366598281 hasRelatedWork W2016564957 @default.

• next