JOURNAL BROWSE
Search
Advanced SearchSearch Tips
Computational Studies of the β-D Glucopyranose Structure
facebook(new window)  Pirnt(new window) E-mail(new window) Excel Download
 Title & Authors
Computational Studies of the β-D Glucopyranose Structure
Yang, Ji-Hyun; Kim, Jinah; Lee, Sangmin; Ahn, Ik-Sung; Mhin, ByungJin;
  PDF(new window)
 Abstract
In this study, we have investigated potential energy of -D-glucopyranose in vacuum and implicit water condition. By Comparing two conditions we find that how solvation energy influence -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
-D-glucopyranose;MD simulation;Solvation effect;Conformation;
 Language
Korean
 Cited by
1.
The Cellobiose Structures with Global Minimum Potential Energy in Vacuum and Water: LMOD Optimization Method,;;;;

Bulletin of the Korean Chemical Society, 2015. vol.36. 2, pp.485-491 crossref(new window)
 References
1.
Osullivan, A. C. Cellulose 1997, 4, 173. crossref(new window)

2.
Binder, J. B.; Raines, R. T. Proceedings of the National Academy of Sciences of the United States of America 2010, 107, 4516. crossref(new window)

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. crossref(new window)

4.
Bergenstrahle, M.; Thormann, E.; Nordgren, N.; Berglund, L. A. Langmuir 2009, 25, 4635. crossref(new window)

5.
Bergenstrahle, M.; Wohlert, J.; Himmel, M. E.; Brady, J. W. Carbohydrate Research 2010, 345, 2060. crossref(new window)

6.
Bergenstrahle, M.; Thormann, E.; Nordgren, N.; Berglund, L. A. Langmuir 2009, 25, 4635. crossref(new window)

7.
Gross, A. S.; Chu, J. W. Journal of Physical Chemistry B 2010, 114, 13333. crossref(new window)

8.
Jebber, K. A.; Zhang, K.; Cassady, C. J.; ChungPhillips, A. J. Am. Chem. Soc. 1996, 118, 10515. crossref(new window)

9.
Wladkowski, B. D.; Chenoweth, S. A.; Jones, K. E.; Brown, J. W. J. Phys. Chem. A 1998, 102, 5086. crossref(new window)

10.
Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1993, 115, 5745. crossref(new window)

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. crossref(new window)

13.
Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 19824. crossref(new window)

14.
Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. Chem Phys. Lett. 1995, 246, 122. crossref(new window)

15.
Tsui, V.; Case, D. A. Biopolymers 2001, 56, 275.

16.
Golden Software. Golden, Colorado. http://www.goldensoftware.com/.