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KMID : 1059520130570050554
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Journal of the Korean Chemical Society
2013 Volume.57 No. 5 p.554 ~ p.559
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Computational Studies of the β-D Glucopyranose Structure
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Yang Ji-Hyun
Kim Jin-Ah
Lee Sang-Min
Ahn Ik-Sung
Mhin Byung-Jin
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Abstract
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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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KEYWORD
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β-D-glucopyranose, MD simulation, Solvation effect, Conformation
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