High-resolution terahertz spectroscopy of crystalline trialanine: Extreme sensitivity to β-sheet structure and cocrystallized water

Journal of the American Chemical Society

Volumn 128, Issue 17, 2006, Pages 5764-5775

  Siegrist, Karen ^a   Bucher, Christine R ^a   Mandelbaum, Idan ^a   Hight Walker, Angela R ^a   Balu, Radhakrishnan ^b   Gregurick, Susan K ^b   Plusquellic, David F ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^b UNIVERSITY OF MARYLAND   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; HYDROGEN BONDS; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS;

CLASSICAL FORCE FIELD MODEL; COCRYSTALLIZED WATER; HIGH-RESOLUTION TERAHERTZ ABSORPTION SPECTRA; NUCLEAR MOTIONS; TRIALANINE;

CRYSTALLINE MATERIALS;

ALANINE; TRIALANINE; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; ARTICLE; BETA SHEET; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIODE LASER; DIPOLE; HYDRATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; MOLECULAR INTERACTION; QUANTUM THEORY; SOLVATION; TERAHERTZ VIBRATIONAL SPECTROSCOPY;

EID: 33646595338     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja058176u     Document Type: Article

References (50)

1. Kutteruf, M. R.; Brown, C. M.; Iwaki, L. K.; Campbell, M. B.; Korter, T. M.; Heilweil, E. J. Chem. Phys. Lett. 2003, 375, 337.
2. Yamamoto, K.; Tominaga, K.; Sasakawa, H.; Tamura, A.; Murakami, H.; Ohtake, H.; Sarukura, N. Bull. Chem. Soc. Jpn. 2002, 75, 1083.
3. Walther, M.; Fischer, B.; Schall, M.; Helm, H.; Uhd Jepsen, P. Chem. Phys. Lett. 2000, 332, 389.
4. Zhang, C.; Tarhan, E.; Ramdas, A. K.; Weiner, A. M.; Durbin, S. M. J. Phys. Chem. B 2004, 108, 10077.
5. Plusquellic, D. F.; Korter, T. M.; Fraser, G. T.; Lavrich, R. J.; Benck, E. C.; Bucher, C. R.; Domench, J.; Hight Walker, A. R. In Terahertz Sensing Technology. Volume 2: Emerging Scientific Applications and Novel Device Concepts; Wollard, D. L., Loerop, W. R., Shur, M. S., Eds.; World Scientific: Hackensack, NJ. 2003: pp 385-404.
6. (a) Chen, J.-Y.; Knab, J. R.; Cerne, J.; Markelz, A. G. Phys. Rev. E Rapid 2005, 72, 040901.
7. (b) Knab, J. R.; Chen, J.-Y.; Markelz. A. G. Biophysics 2006, 90, 2576.
8. Markelz, A. G.; Roitberg, A.; Heilweil, E. J. Chem. Phys. Lett. 2000, 320, 42.
9. (a) Bykhovskaia, M.; Gelmont, B.; Globus, T.; Wollard, D. L.; Samuels. A. C.; Duong, T. H.; Zakrzewska, K. Theor. Chem. Acc. 2001, 106, 22.
10. (b) Globus, T.; Bykhovskaia, M.; Wollard, D.; Gelmont, B. J. Phys. D 2003, 36, 1314.
11. Nishizawa, J.; Suto, K.; Sasaki, T.; Tanabe, T.; Kimura, T. J. Phys. D 2003, 36, 2958.
12. Korter, T. M.; Balu, R.; Campbell, M. B.; Beard, M. C.; Gregurick, S. K.; Heilweil, E. J. Chem. Phys. Lett. 2005, 418, 65.
13. Walther, M.; Fischer, B. M.; Jepson, P. U. Chem. Phys. 2003, 288, 261.
14. Korter, T. M.; Plusquellic, D. F. Chem. Phys. Lett. 2004, 385 45.
15. (a) Fischer, B.; Hoffmann, M.; Helm, H.; Modjesch, G.; Uhd Jepsen, P. Semicond. Sci. Technol. 2005, 20, S246.
16. (b) Rutz, F.; Wilk, R.; Kleine-Ostmann, T.; Grunenberg, J.; Koch. M. Proceedings of the Joint 29th International Conference on Infrared and Millimeter Waves and 12th International Conference on Terahertz Electronics; IEEE: Piscataway, NJ, 2004, p 737.
17. (a) Lavrich, R. J.; Plusquellic, D. F.; Suenram, R. D.; Fraser, G. T.; Hight Walker, A. R.; Tubergen, M. J. J. Chem. Phys. 2003, 118, 1253.
18. (b) Chin, W.; Piuzzi, F.; Dognon, J. P.; Dimicoli, L.; Tardivel, B.; Mons, M. J. Am. Chem. Soc. 2005, 127, 11900.
19. Siegrist, K.; Plusquellic, D. F. Rev. Sci. Instruin., in preparation.
20. (a) McIntosh, K. A.; Brown, E. R.; Nichols, K. B.; McMahon, O. B.; DiNatale, W. F.; Lyszczarz, T. M. Appl. Phys. Lett. 1995, 67, 3844.
21. (b) Verghese, S.; McIntosh, K. A.; Brown, E. R. Appl. Phys. Lett. 1997, 71, 2743.
22. (c) Brown, E. R. Appl. Phys. Lett. 1999, 75, 769.
23. Duffy, S. M.; Verghese, S.; McIntosh, K. A.; Jackson, A.; Gossard, A. C.; Matsuura, S. IEEE Trans. Microwave Theory Tech. 2001, 49, 1032.
24. (a) German, K. R. Appl. Opt. 1981, 20, 3168.
25. (b) Vieira, N. D., Jr.; Mollenauer, L. F. IEEE J. Quantum Electron. 1985, QE-21, 195.
26. Hempel, A.; Camerman, N.; Camerman, A. Biopolymers 1991, 31, 187.
27. Rothman, L. S.; et al. J. Quant. Spectrosc. Radiat. Transfer 2003, 82, 5.
28. Fawcett, J. K.; Camerman, N.; Camerman, A. Acta Crystallogr. B 1975. 31, 658.
29. Qian, W.; Bandekar, J.; Krimm, S. Biopolymers 1991, 31, 193.
30. Shotts W. J.; Sievers, A. J. Biopolymers 1974, 13, 1593.
31. Florio, G. M.; Zwier, T. S.; Myshakin, E. M.; Jordan, K. D.; Sibert, E. L. J. Chem. Phys. 2003, 118, 1735 and references therein.
32. (a) Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187.
33. (b) MacKerell, A. D.; Banavali, N.; Foloppe, N. Biopolymers 2000, 36, 257.
34. (a) Delley, B. J. Chem. Phys. 1990, 92, 508.
35. (b) Delley, B. J. Chem. Phys. 2000, 113, 7756.
36. Frisch, M. J.; et al. Gaussian 03, revision B.04; Gaussian, Inc.: Wallingford, CT, 2003.
37. Heilweil, E. J., private communication.
38. (a) Ewald, P. Ann. Phys. 1921, 64, 253.
39. (b) Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577.
40. (c) Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Oxford Press: New York, 1989.
41. Wilson, E. B., Jr.; Decius, J. C.; Cross, P. C. In Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra; McGraw-Hill: New York, 1955.
42. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
43. Perdew, J. P.; Burke, K.; Ernrerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
44. Gerber, R. B.; Brauer, B.; Gregurick, S. K.; Chaban, G. M. Phys. Chem. Commun. 2002, 6, 142.
45. Chapman, M. S.; Fabiola, F.; Bertram R.; Korostelev, A. Protein Sci. 2002, 11, 1415.
46. Baker, D.; Morcwov, A. V.; Kortemme, T.; Tsemekhman, K. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 6946.
47. Baker, D.; Kortemme, T.; Morozov, A. V. J. Mol. Biol. 2003, 326, 1239.
48. Karplus, M.; Buck, M. J. Phys. Chem. 2001, 105, 11000.
49. Staroverov, V. N.; Scuseria, G. E. J. Chem. Phys. 2003, 119, 12129 and references therein.
50. Guo, H.; Gresh, N.; Roques, B. P.; Salahub, D. R. J. Phys. Chem. B 2000, 104, 9746.