Exocyclic hydroxymethyl rotational conformers of β- and β-D-glucopyranose in the gas phase and aqueous solution

Journal of Physical Chemistry A

Volumn 102, Issue 26, 1998, Pages 5086-5092

  Wladkowski, Brian D ^b   Chenoweth, Sarah A ^b   Jones, Kendra E ^b   Brown, James W ^a  

^a Igen International Inc   (United States)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962426047     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980524+     Document Type: Article

References (45)

1. Brown, J. W.; Schwarz, F. P. Carbohydr. Res., submitted for publication.
2. Schmidt, R. K.; Karplus, M.; Brady, J. W. J. Am. Chem. Soc. 1996, 118, 541-546.
3. Asensio, J. L.; Jimenez-Barbero, J. Biopolymers 1995, 35, 55-73.
4. Dauchez, M.; Derreumaux, P.; Lagant, P.; Vergoten, G. J. Comput. Chem. 1995, 16, 188-199.
5. Woods, R. J.; Dwek, R. A.; Edge, C. S. J. Phys. Chem. 1995, 99, 3832-3846.
6. Dowd, M. K.; French, A. D.; Reilly, P. J. Carbohydr. Res. 1994, 264, 1-19.
7. Glennon, T. M.; Zheng, Y.; Le Grand, S. M.; Shutzberg, B. A.; Merz, K. M., Jr. J. Comput. Chem. 1994, 15, 1019-1040.
8. Jorgensen, W. L.; Morales de Tirado, P. I.; Severance, D. L. J. Am. Chem. Soc. 1994, 116, 2199-2200.
9. Schmidt, R. K.; Tasaki, K.; Brady, J. W. J. Food Eng. 1994, 22, 43-57.
10. Galema, S. A.; Engberts, J. B. F. N.; Holland, H.; Forland, G. M. J. Phys. Chem. 1993, 97, 6885-6889.
11. Kouwijzer, M. L. C. E.; van Eijck, B. P.; Kroes, S. J.; Kroon, J. J. Comput. Chem. 1993, 14, 1281-1289.
12. van Eijck, B. P.; Hooft, R. W. W.; Kroon, J. J. Phys. Chem. 1993, 97, 12093-12099.
13. Dauchez, M.; Derreumaux, P.; Vergoten, G. J. Comput. Chem. 1992, 14, 263-277.
14. Galema, S. A.; Blandamer, M. J.; Engberts, J. B. F. N. J. Org. Chem. 1992, 57, 1995-2001.
15. Zheng, Y.; Le Grand, S. M.; Merz, K. M., Jr. J. Comput. Chem. 1992, 13, 772-791.
16. Galema, S. A.; Hoiland, H. J. Phys. Chem. 1991, 95, 5321-5326.
17. Ha, S.; Gao, J.; Tidor, B.; Brady, J. W.; Karplus, M. J. Am. Chem. Soc. 1991, 113, 1553-1557.
18. Homans, S. W. Biochemistry 1990, 29, 9110-9118.
19. Kroon-Batenburg, L. M. J.; Kroon, J. Biopolymers 1990, 29, 1243-1248.
20. Brady, J. W. J. Am. Chem. Soc. 1989, 111, 5155-5165.
21. Ha, S. N.; Giammona, A.; Field, M.; Brady, J. W. Carbohydr. Res. 1988, 180, 207-221.
22. Franks, F. Pure Appl. Chem. 1987, 59, 1189-1202.
23. Suggett, A.; Clark, A. H. J. Solution Chem. 1976, 5, 1-15.
24. Aqvist, J.; Mowbray, S. L. J. Biol. Chem. 1995, 270, 9978-9981.
25. Williams, B. A.; Chervenak, M. C.; Toone, E. J. J. Biol. Chem. 1992, 267, 22907-22911.
26. Jeffrey, G. A.; Pople, J. A.; Radom, L. Carbohydr. Res. 1972, 25, 117-131.
27. Jeffrey, G. A.; Pople, J. A.; Radom, L. Carbohydr. Res. 1974, 38, 81-95.
28. Jeffrey, G. A.; Pople, J. A.; Binkley, J. S.; Vishveshwara, S. J. Am. Chem. Soc. 1978, 100, 373-379.
29. Garrett, E. C.; Serianni, A. S. Carbohydr. Res. 1990, 206, 183-191.
30. Bosch, E.; Moreno, M.; Lluch, J. M. Can. J. Chem. 1992, 70, 1640-1644.
31. Polavarapu, P. L.; Ewig, C. S. J. Comput. Chem. 1992, 13, 1255-1261.
32. Salzner, U.; von Ragué Schleyer, P. J. Org. Chem. 1994, 59, 2138-2155.
33. Barrows, S. E.; Dulles, F. J.; Cramer, C. J.; French, A. D.; Truhlar, D. G. Carbohydr. Res. 1995, 276, 219-251.
34. Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1993, 115, 5745-5753.
35. Brown, J. W.; Wladkowski, B. D. J. Am. Chem. Soc. 1996, 118, 1190-1193.
36. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
37. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
38. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
39. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phvs. Lett. 1989, 157, 200.
40. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
41. Keith, T. A.; Foresman, J. B.; Frisch, M. J., in preparation.
42. Keith, T. A.; Frisch, M. J., in preparation.
43. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople. J. A. Gaussian94, Revision A; Gaussian, Inc.: Pittsburgh, PA, 1994.
44. All calculations were performed on either SGI R10000 or IBM RS 6000/590 workstations, a Cray Y-MP4E/464 supercomputer, or a 32 node IBM SP2 parallel supercomputer.
45. Certain commercial equipment or software identified in this paper does not imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the material or equipment identified is necessarily the best available for the purpose.