Computational Studies of the β-D Glucopyranose Structure 


Vol. 57,  No. 5, pp. 554-559, Oct.  2013
10.5012/jkcs.2013.57.5.554


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  Abstract

In this study, we have investigated potential energy of β-D-glucopyranose in vacuum and implicit water condition. By Comparing two conditions we find that how solvation energy influence β-D-glucopyranose structure. We use AMBER package program and GLYCAM_06 force field. Solvation model was used for the generalized Born model with Hawkins, Cramer, Truhlar has been proposed. We conclude that difference of contour map of two conditions is caused by solvation effect by reducing hydrogen bonding interaction.

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  Cite this article

[IEEE Style]

J. h. Yang, J. Kim, S. Lee, I. s. Ahn, B. Mhin, "Computational Studies of the β-D Glucopyranose Structure," Journal of the Korean Chemical Society, vol. 57, no. 5, pp. 554-559, 2013. DOI: 10.5012/jkcs.2013.57.5.554.

[ACM Style]

Ji hyun Yang, Jinah Kim, Sangmin Lee, Ik sung Ahn, and ByungJin Mhin. 2013. Computational Studies of the β-D Glucopyranose Structure. Journal of the Korean Chemical Society, 57, 5, (2013), 554-559. DOI: 10.5012/jkcs.2013.57.5.554.

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ISSN(Print) 1017-2548
ISSN(Online) 2234-8530