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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 57, Number 5
JKCSEZ 57(5)
October 20, 2013 

Computational Studies of the β-D Glucopyranose Structure

계산화학적 방법을 통한 β-D-glucopyranose 구조 연구
Ji hyun Yang, Jinah Kim, Sangmin Lee, Ik sung Ahn*, ByungJin Mhin*

양지현, 김진아, 이상민, 안익성*, 민병진*
β-D-glucopyranose, MD simulation, Solvation effect, Conformation
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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