Calculation of Raman optical activity spectra of methyl-β-d-glucose incorporating a full molecular dynamics simulation of hydration effects

Journal of the American Chemical Society

Volumn 133, Issue 13, 2011, Pages 4991-4997

  Cheeseman, James R ^a   Shaik, Majeed S ^b   Popelier, Paul L A ^b   Blanch, Ewan W ^b  

^a GAUSSIAN INC   (United States)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CHIRAL CENTERS; CONFORMATIONAL DYNAMICS; D-GLUCOSE; EXPERIMENTAL SPECTRA; GASPHASE; HIGHLY SENSITIVE; HYDRATION EFFECTS; LOW-FREQUENCY VIBRATIONAL MODES; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE CONTINUUM MODEL; RAMAN OPTICAL ACTIVITY; ROLE OF WATER; SOLVATION EFFECT; VIBRATIONAL STRUCTURES;

CALCULATIONS; CARBOHYDRATES; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; GLUCOSE; HYDRATION; OPTICAL MATERIALS;

MOLECULAR DYNAMICS;

CARBOHYDRATE; GLUCOSE DERIVATIVE; METHYL BETA DEXTRO GLUCOSE; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CHIRALITY; CONFORMATION; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; GAS; HYDRATION; LOW FREQUENCY NOISE; MOLECULAR DYNAMICS; POLARIZABLE CONTINUUM MODEL; POLARIZATION; RAMAN OPTICAL ACTIVITY SPECTROSCOPY; RAMAN SPECTROMETRY; SOLVATION; VIBRATION;

GLUCOSE; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; SPECTRUM ANALYSIS, RAMAN;

EID: 79953854341     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja110825z     Document Type: Article

References (45)

1. Barron, L. D.; Bogaard, M. P.; Buckingham, A. D. J. Am. Chem. Soc. 1973, 95, 603
2. Nafie, L. A. Annu. Rev. Phys. Chem. 1997, 48, 357
3. Hug, W. In Handbook of Vibrational Spectroscopy; Chalmers, J.M.,; Griffiths, P. R., Eds.; John Wiley & Sons: Chichester, Great Britain, 2002; Vol. 1, p 745.
4. Ruud, K.; Thorvaldsen, A. J. Chirality 2009, 21, E54-E67
5. Pecul, M. Chirality 2009, 21, E98-E104
6. Pecul, M. Chem. Phys. Lett. 2006, 427, 166-176
7. Jalkanen, K. J.; Degtyarenko, I. M.; Neiminen, R. M.; Cao, X.; Nafie, L. A.; Zhu, F.; Barron, L. Theor. Chem. Acc. 2008, 119, 191-210
8. Herrmann, C.; Ruud, K.; Reiher, M. ChemPhysChem 2006, 7, 2189-2196
9. Mukhopadhyay, P.; Zuber, G.; Beratan, D. N. Biophys. J. 2008, 95, 5574-5586
10. Kapitan, J.; Fujiang, Z.; Hecht, L.; Gardiner, J.; Seebach, D.; Barron, L. Angew. Chem. Int. Ed. 2008, 47, 6392-6394
11. Luber, S.; Reiher, M. J. Phys. Chem. A 2010, 114, 1057-1063
12. Jacob, C. R.; Luber, S.; Reiher, M. Chem.-Eur. J. 2009, 15, 13491-13508
13. Pecul, M.; Rizzo, A.; Leszczynski, J. J. Phys. Chem. A 2002, 106, 11008-11016
14. Macleod, N. A.; Johannessen, C.; Hecht, L.; Barron, L. D.; Simons, J. P. Int. J. Mass Spectrom. 2006, 253, 193-200
15. Luber, S.; Reiher, M. J. Phys. Chem. A 2009, 113, 8268-8277
16. Kapitan, J.; Baumruk, V.; Kopecky, V. J.; Bour, P. J. Phys. Chem. A 2006, 110, 4689-4696
17. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3093
18. Scalmani, G.; Frisch, M. J. J. Chem. Phys. 2010, 132, 114110
19. Marchessault, R. H.; Perez, S. Biopolymers 1979, 18
20. Gonzalez-Outeirino, J.; Kirschner, K. N.; Thobhani, S.; Woods, R. J. Can. J. Chem. 2006, 84, 569-579
21. Pereira, C. S.; Kony, D.; Baron, R.; Muller, M.; van Gunsteren, W. F.; Hunenberger, P. H. Biophys. J. 2006, 90, 4337-4344
22. Kirschner, K. N.; Woods, R. J. Proc. Natl. Acad. Sci. USA 2001, 98, 10541-10545
23. Barron, L. D.; Buckingham, A. D. Mol. Phys. 1971, 20, 1111
24. Barron, L.; Buckingham, A. D. Chem. Phys. Lett. 2010, 492, 199-213
25. Frisch, M. J. Gaussian Development Version H.07+; Gaussian, Inc.: Wallingford, CT.
26. Henderson, T. M.; Izmaylov, A. F.; Scalmani, G.; Scuseria, G. E. J. Chem. Phys. 2009, 131, 044108
27. Zuber, G.; Hug, W. J. Phys. Chem. A 2004, 108, 2108-2119
28. Reiher, M.; Liégeois, V.; Ruud, K. J. Phys. Chem. A 2005, 109, 7567-7574
29. Dapprich, S.; Komáromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. J. Mol. Struct. (Theochem) 1999, 462, 1-21
30. Vreven, T.; Byun, K. S.; Komáromi, I.; Dapprich, S.; Montgomery, J. A., Jr.; Morokuma, K.; Frisch, M. J. J. Chem. Theory Comput. 2006, 2, 815-826
31. Bakowies, D.; Thiel, W. J. J. Phys. Chem. 1996, 100, 10580-10594
32. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197
33. Jorgensen, W. L.; Jenson, C. J. Comput. Chem. 1998, 19, 1179-1186
34. London, F. J. Phys. Radium 1937, 8, 397-409
35. Ditchfield, R. Mol. Phys. 1974, 27, 789-807
36. Barron, L. Molecular Light Scattering and Optical Activity, 2 nd ed.; Cambridge University Press: Cambridge, Great Britain, 2004.
37. Nafie, L. A.; Che, D. In Modern Nonlinear Optics, Part 3; Evans, M.; Kielich, S., Eds.; Wiley: New York, 1994; Vol. 85, p 105 - 149.
38. Hornak, V.; Abel, R.; Okur, A.; Strockbine, B.; Roitberg, A.; Simmerling, C. Proteins: Struct., Funct. Bioinf. 2006, 65, 712-725
39. Wang, J.; Cieplak, P.; Kollman, P. J. Comput. Chem. 2000, 21, 1049-1074
40. Case, D. A. AMBER 9; University of California: San Francisco, 2006.
41. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092
42. Berendsen, H. J. C.; Postma, J. P. M.; Van Gunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
43. Yaffe, N. R.; Almond, A.; Blanch, E. W. J. Am. Chem. Soc. 2010, 132, 10654-10655
44. Rudd, T. R.; Hussain, R.; Siligardi, G.; Yates, E. A. Chem. Commun. 2010, 46, 4124-4126
45. Johannessen, C.;; Pendrill, R.;; Hecht, L.;; Widmalm, G.;; Barron, L. D. Raman Optical Activity of Biomacromolecules: Structural Analysis of Sugar Moieties in Glycoproteins. AIP Conference Proceedings XXII International Conference on Raman Spectroscopy, 2010; paper no. 1267, pp 104 - 105.