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)
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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 journal › Article
TY - JOUR
T1 - Computational studies of the β-D glucopyranose structure
AU - Yang, Ji Hyun
AU - Kim, Jinah
AU - Lee, Sangmin
AU - Ahn, Ik Sung
AU - Mhin, Byung Jin
PY - 2013/10/20
Y1 - 2013/10/20
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=84885626543&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84885626543&partnerID=8YFLogxK
U2 - 10.5012/jkcs.2013.57.5.554
DO - 10.5012/jkcs.2013.57.5.554
M3 - Article
VL - 57
SP - 554
EP - 559
JO - Journal of the Korean Chemical Society
JF - Journal of the Korean Chemical Society
SN - 1017-2548
IS - 5
ER -