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 | |
| Publication status | Published - 2013 Oct 20 |
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All Science Journal Classification (ASJC) codes
- Chemistry (miscellaneous)
- Chemical Engineering (miscellaneous)
Cite this
Yang, J. H., Kim, J., Lee, S., Ahn, I. S., & Mhin, B. J. (2013). Computational studies of the β-D glucopyranose structure. Journal of the Korean Chemical Society, 57(5), 554-559. https://doi.org/10.5012/jkcs.2013.57.5.554