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Solvation of Glucose, Trehalose, and Sucrose by the Soft Sticky Dipole-Quadrupole-Octupole Water Model

Water structure around sugars modeled by partial charges is compared for soft-sticky dipole-quadrupole-octupole (SSDQO), a fast single-site multipole model, and commonly used multi-site models in Monte Carlo simulations. Radial distribution functions and coordination numbers of all the models indica...

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Autori principali: Te, Jerez A., Tan, Ming-Liang, Ichiye, Toshiko
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2010
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC2975465/
https://ncbi.nlm.nih.gov/pubmed/21072255
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2010.04.020
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