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Mechanistic insights into the inhibition of amyloid-β aggregation by chitosanElectronic supplementary information (ESI) available: Supporting figures for CHT's effect on Aβ aggregation kinetics, and peptide conformations; supporting tables of forcefield parameters. See DOI: https://doi.org/10.1039/d3cp00162h

Gotla, Suhas ; Matysiak, Silvina

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 14, S. 10113-10120

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Understanding the higher–order cycloaddition reactions of heptafulvene, tropone, and its nitrogen derivatives, with electrophilic and nucleophilic ethylenes inside the molecular electron density theoryElectronic supplementary information (ESI) available: Study of the Diels–Alder reactions of cyclohexadiene 22 with ethylene 16, DCE 17, and CKA 9. Figure with the ωB97X-D/6-311G(d, p) geometry of the TS involved in the N-DA reaction between butadiene 26 and ethylene 16. Figure with the ωB97X-D/6-311G(d, p) geometry of MC-B4-II. Figures with the ωB97X-D/6-311G(d, p) geometries of the TSs involved in the cycloaddition reactions of imine 14, ylidenehydrazine 15 and tropone 1 with ethylene 16, DCE 17, and CKA 9. Table with the ωB97X-D/6-311G(d, p) total energies of the stationary points involved in the cycloaddition reactions of the CHT derivatives 1, 13–15 with ethylene 16, DCE 17, and CKA 9. ωB97X-D/6-311G(d, p) gas phase Cartesian coordinates of the stationary points involved in the cycloaddition reactions of the CHT derivatives 1, 13–15 with ethylene 16, DCE 17, and CKA 9. See DOI: https://doi.org/10.1039/d2nj01540d

Domingo, Luis R. ; Pérez, Patricia

In: New journal of chemistry, Jg. 46 (2022), Heft 24, S. 11520-11530

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