Multiscale coarse-graining of monosaccharides.

Multiscale coarse-graining of monosaccharides. Research Abstract Details 

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Multiscale coarse-graining of monosaccharides. Abstract Text:

Pu Liu,Sergei Izvekov,Gregory A Voth,Pu Liu,Sergei Izvekov,Gregory A Voth,

A systematic multiscale coarse-graining (MS-CG) algorithm is applied to build coarse-grained models for monosaccharides in aqueous solution. The methodology is demonstrated for the example of alpha-D-glucopyranose. The nonbonded interactions are directly derived from the force-matching approach, whereas the bonded interactions are obtained through Boltzmann statistical analyses of the underlying atomistic trajectory. The MS-CG model is shown to reproduce many structural and thermodynamic properties in the constant NPT ensemble. Although the model is derived at a single temperature, pressure, and concentration, it is shown to be reasonably transferable to other thermodynamic states. In this model, long-range interactions are effectively mapped into short-range forces with a moderate cutoff and are evaluated by table look-up. As a result, molecular dynamics employing the MS-CG model is approximately 3 orders of magnitude more efficient than its atomistic counterpart. Consequently, the model is particularly suitable for simulating carbohydrate systems at large length and long time scales. Results for an alpha-(1-->4)-d-glucan with 14 glucose units are also presented, demonstrating that the MS-CG algorithm is also applicable to the coarse-graining of other saccharide systems.

Multiscale coarse-graining of monosaccharides. Publishing Authors By Initials

P Liu,S Izvekov,GA Voth,P Liu,S Izvekov,GA Voth,

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Multiscale coarse-graining of monosaccharides. Journal Published:

PUBLICATION TYPE: Research Support, Non-U.S. Gov

Journal: The journal of physical chemistry. B

VOLUME: 111

Page Numbers: 11566-75

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ISSN: 1520-6106

DAY: 13

MONTH: 09

YEAR: 2007

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LANGUAGE: eng

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Grant and Affiliation Information for Multiscale coarse-graining of monosaccharides.

AFFILIATION: Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112-0850, USA.

Country: United States

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MEDLINETA: J Phys Chem B

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