Computational studies of the β-D glucopyranose structure

Ji Hyun Yang; Jinah Kim; Sangmin Lee; Ik Sung Ahn; Byung Jin Mhin

doi:10.5012/jkcs.2013.57.5.554

Computational studies of the β-D glucopyranose structure

Ji Hyun Yang, Jinah Kim, Sangmin Lee, Ik Sung Ahn, Byung Jin Mhin

Department of Chemical and Biomolecular Engineering

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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.

Original language	English
Pages (from-to)	554-559
Number of pages	6
Journal	Journal of the Korean Chemical Society
Volume	57
Issue number	5
DOIs	https://doi.org/10.5012/jkcs.2013.57.5.554
Publication status	Published - 2013 Oct 20

All Science Journal Classification (ASJC) codes

Chemistry (miscellaneous)
Chemical Engineering (miscellaneous)

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AU - Kim, Jinah

AU - Lee, Sangmin

AU - Ahn, Ik Sung

AU - Mhin, Byung Jin

PY - 2013/10/20

Y1 - 2013/10/20

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AB - 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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