Influence of polarization on carbohydrate hydration: a comparative study using additive and polarizable force fields

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dc.contributor.author Pandey, Poonam
dc.contributor.author Mallajosyula, Sairam Swaroop
dc.date.accessioned 2016-06-15T12:00:03Z
dc.date.available 2016-06-15T12:00:03Z
dc.date.issued 2016-06
dc.identifier.citation Pandey, Poonam and Mallajosyula, Sairam Swaroop, “Influence of polarization on carbohydrate hydration: a comparative study using additive and polarizable force fields”, The Journal of Physical Chemistry B, DOI: 10.1021/acs.jpcb.6b05546, vol. 120, no. 27, pp. 6621-6633, Jun. 2016. en_US
dc.identifier.issn 1520-6106
dc.identifier.issn 1520-5207
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/2324
dc.identifier.uri http://dx.doi.org/10.1021/acs.jpcb.6b05546
dc.description.abstract Carbohydrates are known to closely modulate their surrounding solvent structure and influence solvation dynamics. Spectroscopic investigations studying the far IR regions (below 1000 cm-1) have observed spectral shifts in the libration band (around 600 cm-1) of water in the presence of monosaccharides and polysaccharides. In this paper we use molecular dynamics simulations to gain atomistic insight into carbohydrate-water interactions and to specifically highlight the differences between additive (non-polarizable) and polarizable simulations. A total of six monosaccharide systems, α and β anomers of glucose, galactose and mannose have been studied using additive and polarizable CHARMM carbohydrate force fields. Solvent was modeled using three additive water models TIP3P, TIP4P and TIP5P in the additive simulations and the polarizable water model SWM4 in the polarizable simulations. The presence of carbohydrate has significant affect on the microscopic water structure with the affects being pronounced for the proximal water molecules. Notably a disruption of the tetrahedral arrangement of proximal water molecules was observed due to the formation of strong carbohydrate-water hydrogen bonds in both the additive and polarizable simulations. However the inclusion of polarization resulted in significant bridge water occupancies, improved ordered water structure (tetrahedral order parameter) and longer carbohydrate-water H-bond correlations as compared to the additive simulations. Additionally the polarizable simulations also allowed the calculation of the power spectra from the dipole-dipole autocorrelation function which corresponds to the IR spectra. From the power spectra we could identify spectral signatures differentiating the proximal and bulk water structures which could not be captured from additive simulations. en_US
dc.description.statementofresponsibility by Poonam Pandey and Sairam Swaroop Mallajosyula
dc.format.extent vol. 120, no. 27, pp. 6621-6633
dc.language.iso en_US en_US
dc.publisher American Chemical Society en_US
dc.title Influence of polarization on carbohydrate hydration: a comparative study using additive and polarizable force fields en_US
dc.type Article en_US
dc.relation.journal The Journal of Physical Chemistry B


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