Computational studies of the β-D glucopyranose structure

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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)554-559
Number of pages6
JournalJournal of the Korean Chemical Society
Volume57
Issue number5
DOIs
Publication statusPublished - 2013 Oct 20

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Solvation
Potential energy
Hydrogen bonds
Vacuum
Water

All Science Journal Classification (ASJC) codes

  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)

Cite this

Yang, Ji Hyun ; Kim, Jinah ; Lee, Sangmin ; Ahn, Ik Sung ; Mhin, Byung Jin. / Computational studies of the β-D glucopyranose structure. In: Journal of the Korean Chemical Society. 2013 ; Vol. 57, No. 5. pp. 554-559.
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Computational studies of the β-D glucopyranose structure. / Yang, Ji Hyun; Kim, Jinah; Lee, Sangmin; Ahn, Ik Sung; Mhin, Byung Jin.

In: Journal of the Korean Chemical Society, Vol. 57, No. 5, 20.10.2013, p. 554-559.

Research output: Contribution to journalArticle

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AU - Mhin, Byung Jin

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