Stability of the hydration layer of tropocollagen: A QM study

Journal of Computational Chemistry

Volumn 31, Issue 4, 2010, Pages 764-777

  Pálfi, Villo K ^a   Perczel, András ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Collagen; Hydration; Quantumchemical calculation

Indexed keywords

EXPLICIT WATER; HELICAL PROTEINS; HOLE CONDUCTION; HYDRATION LAYERS; NATURAL ENZYME; QUANTUM-CHEMICAL CALCULATION; SELF-ASSEMBLE; TRIPLE HELIXES; WATER BINDING; WATER MOLECULE; WATER RESERVOIR; X-RAY STRUCTURE;

AMINO ACIDS; BINDING ENERGY; COLLAGEN; HYDRATES; HYDRATION; HYDROGEN BONDS; MOLECULES; ORGANIC ACIDS;

RESERVOIRS (WATER);

TROPOCOLLAGEN; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; PROTEIN STABILITY; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEIN STABILITY; QUANTUM THEORY; TROPOCOLLAGEN; WATER;

EID: 76249104063     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21361     Document Type: Article

References (39)

1. Bhattacharjee, A.; Bansal, M. IUBMB Life 2005, 57, 161.
2. Ficek, W. Biochem. Arch 1997, 13, 207.
3. Boryskina, O. P.; Bolbukh, T. V.; Semenov, M. A.; Gasan, A. I.; Maleev, V. Y. J Mol Struct 2007, 827, 1.
4. Grant, C. A.; Brockwell, D. J.; Radford, S. E.; Thomson, N. H. Appl Phys Lett 2008, 92.
5. Kuznetsova, N.; Chi, S. L.; Leikin, S. Biochemistry 1998, 37, 11888.
6. Burjanadze, T. V. Biofizika 1992, 37, 231.
7. Brodsky, B. P. Indian. Chem Sci 1999, 111, 13.
8. Bella, J.; Berman, H. M. J Mol Biol 1996, 264, 734.
9. Tang, T. H.; Deretey, E.; Jensen, S. J. K.; Csizmadia, I. G. Eur Phys J D 2006, 37, 217.
10. Lazarev, Y. A.; Lazareva, A. V.; Khromova, T. B.; Grechishko, V. S. Biofizika 1997, 42, 326.
11. Feng, Y. B.; Melacini, G.; Taulane, J. P.; Goodman, M. J Am Chem Soc 1996, 118, 10351.
12. Kishimoto, T.; Morihara, Y.; Osanai, M..; Ogata, S.; Kamitakahara, M.; Ohtsuki, C.; Tanihara, M. Biopolymers 2005, 79, 163.
13. Ackerman, M. S.; Bhate, M.; Shenoy, N.; Beck, K.; Ramshaw, J. A. M.; Brodsky, B. Biophys J 1999, 76, A174.
14. Raines, R. T. Protein Sci 2006, 15, 1219.
15. Kramer, R. Z.; Bella, J.; Mayville, P.; Brodsky, B.; Berman, H. M. Nat Struct Biol 1999, 6, 454.
16. Bella, J.; Brodsky, B.; Berman, H. M. Structure 1995, 3, 893.
17. Song, I. K.; Kang, Y. K. J Phys Chem. B 2006, 110, 1915.
18. Benzi, C.; Improta, R.; Scalmani, G.; Barone, V. J Comput Chem 2002, 23, 341.
19. Shoulders, M. D.; Guzei, I. A.; Raines, R. T. Biopolymers 2008, 89, 443.
20. Doi, M.; Nishi, Y.; Uchiyama, S.; Nishiuchi, Y.; Nishio, H.; Nakazawa, T.; Ohkubo, T.; Kobayashi, Y. J Pept Sci 2005, 11, 609.
21. Schumacher, M.; Mizuno, K.; Bachinger, H. P. J Biol Chem 2005, 280, 20397.
22. Kotch, F. W.; Guzei, I. A.; Raines, R. T. J Am Chem Soc 2008, 130, 2952.
23. Miles, C. A.; Avery, N. C.; Rodin, V. V.; Bailey, A. J. J Mol Biol 2005, 346, 551.
24. Bailey, A. J.; Paul, R. G.; Knott, L. Mech Ageing Dev 1998, 106, 1.
25. Okuyama, K.; Hongo, C.; Fukushima, R.; Wu, G. G.; Narita, H.; Noguchi, K.; Tanaka, Y.; Nishino N. Biopolymers 2004, 76, 367.
26. Hongo, C.; Nagarajan, V.; Noguchi, K.; Kamitori, S.; Okuyama, K.; Tanaka, Y.; Nishino, N. Polym J 2001, 33, 812.
27. Berisio, R.; Vitagliano, L.; Mazzarella, L.; Zagari, A. Protein Sci 2002, 11, 262.
28. Ramachandran, G. N.; Chandrasekharan, R. Biopolymers 1968, 6, 1649.
29. De Simone, A.; Vitagliano, L.; Berisio, R. Biochem Biophys Res Commun 2008, 372, 121.
30. Melacini, G.; Bonvin, A. M. J. J.; Goodman, M.; Boelens, R.; Kaptein, R. J Mol Biol 2000, 300, 1041.
31. Fullerton, G. D.; Nes, E.; Amurao, M.; Rahal, A.; Krasnosselskaia, L.; Cameron, I. Cell Biol Int 2006, 30, 66.
32. Fullerton, G. D.; Amurao, M. R. Cell. Biol Int 2006, 30, 56.
33. Fullerton, G. D.; Rahal, A. J Magn Reson Imaging 2007, 25, 345.
34. Ravikumar, K. M.; Hwang, W. Proteins 2008, 72, 1320.
35. Frisch, M. J.; et al. Gaussian 03; Gaussian, Inc.: Wallingford, CT, 2004.
36. Geerke, D. P.; Thiel, S.; Thiel, W.; van Gunsteren, W. F. Phys Chem Chem Phys 2008, 10, 297.
37. Palfi, V. K,; Perczel, A. J Comput Chem 2008, 29, 1374.
38. Orgel, J. P. R. O.; Irving, T. C.; Miller, A.; Wess, T. J. Proc Natl Acad Sci USA 2006, 103, 9001.
39. Henkelman, R. M.; Stanisz, G. J.; Kim, J. K.; Bronskill, M.. J. Magn Reson Med 1994, 32, 592.