Browse > Article
http://dx.doi.org/10.5012/jkcs.2013.57.5.554

Computational Studies of the β-D Glucopyranose Structure  

Yang, Ji-Hyun (Department of Chemical and Biomolecular Engineering, Yonsei University)
Kim, Jinah (Department of Chemical and Biomolecular Engineering, Yonsei University)
Lee, Sangmin (Department of Chemical and Biomolecular Engineering, Yonsei University)
Ahn, Ik-Sung (Department of Chemical and Biomolecular Engineering, Yonsei University)
Mhin, ByungJin (Department of Chemistry, PaiChai University)
Publication Information
Journal of the Korean Chemical Society / v.57, no.5, 2013 , pp. 554-559 More about this Journal
Abstract
In this study, we have investigated potential energy of ${\beta}$-D-glucopyranose in vacuum and implicit water condition. By Comparing two conditions we find that how solvation energy influence ${\beta}$-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.
Keywords
${\beta}$-D-glucopyranose; MD simulation; Solvation effect; Conformation;
Citations & Related Records
연도 인용수 순위
  • Reference
1 Osullivan, A. C. Cellulose 1997, 4, 173.   DOI
2 Binder, J. B.; Raines, R. T. Proceedings of the National Academy of Sciences of the United States of America 2010, 107, 4516.   DOI   ScienceOn
3 Himmel, M. E.; Ding, S. Y.; Johnson, D. K.; Adney, W. S.; Nimlos, M. R.; Brady, J. W.; Foust, T. D. Science 2007, 315, 804.   DOI   ScienceOn
4 Bergenstrahle, M.; Thormann, E.; Nordgren, N.; Berglund, L. A. Langmuir 2009, 25, 4635.   DOI   ScienceOn
5 Bergenstrahle, M.; Wohlert, J.; Himmel, M. E.; Brady, J. W. Carbohydrate Research 2010, 345, 2060.   DOI   ScienceOn
6 Bergenstrahle, M.; Thormann, E.; Nordgren, N.; Berglund, L. A. Langmuir 2009, 25, 4635.   DOI   ScienceOn
7 Gross, A. S.; Chu, J. W. Journal of Physical Chemistry B 2010, 114, 13333.   DOI   ScienceOn
8 Jebber, K. A.; Zhang, K.; Cassady, C. J.; ChungPhillips, A. J. Am. Chem. Soc. 1996, 118, 10515.   DOI   ScienceOn
9 Wladkowski, B. D.; Chenoweth, S. A.; Jones, K. E.; Brown, J. W. J. Phys. Chem. A 1998, 102, 5086.   DOI   ScienceOn
10 Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1993, 115, 5745.   DOI   ScienceOn
11 Case, D. A.; Darden, T. A.; Cheatham III, T. E.; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Walker, R.C.; Zhang, W.; Merz, K. M.; Roberts, B.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Kolossvry, I.; Wong, K. F.; Paesani, F.; Vanicek, J.; Liu, J.; Wu, X.; Brozell, S. R.; Steinbrecher, T.; Gohlke, H.; Cai, Q.; Ye, X.; Wang, J.; Hsieh, M.-J.; Cui, G.; Roe, D. R.; Mathews, D. H.; Seetin, M. G.; Sagui, C.; Babin, V.; Luchko, T.; Gusarov, S.; Kovalenko, A.; Kollman, P. A. 2010, AMBER 11, University of California, San Francisco.
12 Kirschner, K. N.; Yongye, A. B.; Tschampel, S. M.; Gonzalez-Outeirino, J.; Daniels, C. R.; Foley, B. L.; Woods, R. J. Journal of Computational Chemistry 2008, 29, 622.   DOI   ScienceOn
13 Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 19824.   DOI   ScienceOn
14 Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. Chem Phys. Lett. 1995, 246, 122.   DOI   ScienceOn
15 Tsui, V.; Case, D. A. Biopolymers 2001, 56, 275.
16 Golden Software. Golden, Colorado. http://www.goldensoftware.com/.