Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386880871> ?p ?o ?g. }
- W4386880871 endingPage "35607" @default.
- W4386880871 startingPage "35592" @default.
- W4386880871 abstract "We report simulations of chitosan polysaccharides in the aqueous phase, at infinite dilute conditions and zero ionic strength. Those simulations are performed by means of a polarizable multiscale modeling scheme that relies on a polarizable all atom force field to model solutes and on a polarizable solvent coarse grained approach. Force field parameters are assigned only from quantum chemistry ab initio data. We simulate chitosan monomer units, dimers and 50-long chains. Regarding the 50-long chains we simulate three sets of ten randomly built chain replica at three different pH conditions (corresponding to different chain protonation states, the chain degree of deacetylation is 85%). Our simulations show the persistence length of 50-long chitosan chains at strong acidic conditions (pH <5) to be 24 ± 2 nm (at weak/negligible ionic strength conditions), and to be 1 order of magnitude shorter at usual pH conditions. Our simulation data support the most recent simulation and experimental studies devoted to chitosan polysaccharides in the aqueous phase." @default.
- W4386880871 created "2023-09-21" @default.
- W4386880871 creator A5001083925 @default.
- W4386880871 creator A5014327912 @default.
- W4386880871 date "2023-09-20" @default.
- W4386880871 modified "2023-10-16" @default.
- W4386880871 title "Chitosan Polysaccharides from a Polarizable Multiscale Approach" @default.
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- W4386880871 doi "https://doi.org/10.1021/acsomega.3c01584" @default.