Translational hydration water dynamics drives the protein glass transition

Biophysical Journal

Volumn 85, Issue 3, 2003, Pages 1871-1875

  Tournier, Alexander L ^a   Xu, Jiancong ^a   Smith, Jeremy C ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; COMPUTER SIMULATION; DIFFUSION; HYDRATION; HYDRODYNAMICS; MOLECULAR DYNAMICS; PHASE TRANSITION; TEMPERATURE DEPENDENCE;

EID: 0042861647     PISSN: 00063495     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0006-3495(03)74614-1     Document Type: Article

References (39)

1. Angell, C. A. 1995. Formation of glasses from liquids and biopolymers. Science. 267:1924-1935.
2. Bicout, D. J., and G. Zaccai. 2001. Protein flexibility from the dynamical transition: a force constant analysis. Biophys. J. 80:1115-1123.
3. Bizzarri, A. R., A. Paciaroni, and S. Cannistraro. 2000. Glasslike dynamical behavior of the plastocyanin hydration water. Phys. Rev. E. 62:3991-3999.
4. Brooks, B. R., R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus. 1983. CHARMM: a program for macromolecular energy, minimization and dynamics calculations. J. Comput. Biol. 4:187-217.
5. Caliskan, G., A. Kisliuk, and A. P. Sokolov. 2002. Dynamic transition in lysozyme: role of a solvent. Journal of Non-Crystalline Solids. 307-310:868-873.
6. Cohen, S. G., E. R. Bauminger, I. Nowik, S. Ofer, and J. Yariv. 1981. Dynamics of the iron-containing core in crystals of the iron-storage protein, ferritin, through Mossbauer spectroscopy. Phys. Rev. Lett. 46:1244-1248.
7. Cordone, L., M. Ferrand, E. Vitrano, and G. Zaccai. 1999. Harmonic behavior of trehalose-coated carbon-monoxy-myoglobin at high temperature. Biophys. J. 76:1043-1047.
8. Dellerue, S., A. J. Petrescu, J. C. Smith, and M. C. Bellissent-Funel. 2001. Radially softening diffusive motions in a globular protein. Biophys. J, 81:1666-1676.
9. Doster, W., S. Cusack, and W. Petry. 1989. Dynamical transition of myoglobin revealed by inelastic neutron scattering. Nature. 337:754-756.
10. Doster, W., S. Cusack, and W. Petry. 1990. Dynamic instability of liquidlike motions in a globular protein observed by inelastic neutron scattering. Phys. Rev. Lett. 65:1080-1083.
11. Ferrand, M., A. J. Dianoux, W. Petry, and G. Zaccai. 1993. Thermal motions and function of bacteriorhodopsin in purple membranes: effects of temperature and hydration studied by neutron scattering. Proc. Natl. Acad. Sci. USA. 90:9668-9672.
12. Fitter, J. 1999. The temperature dependence of internal molecular motions in hydrated and dry alpha-amylase: the role of hydration water in the dynamical transition of proteins. Biophys. J. 76:1034-1042.
13. Fitter, J., R. E. Lechner, and N. A. Dencher. 1997. Picosecond molecular motions in bacteriorhodopsin from neutron scattering. Biophys. J. 73: 2126-2137.
14. Green, J. L., J. Fan, and C. A. Angell. 1994. The protein-glass analogy: some insights from homopeptide comparisons. J. Phys. Chem. 98: 13780-13790.
15. Hagen, S. J., J. Hofrichter, and W. A. Eaton. 1995. Protein reaction kinetics in a room-temperature glass. Science. 269:959-962.
16. Hayward, J. A., and J. C. Smith. 2002. Temperature dependence of protein dynamics: computer simulation analysis of neutron scattering properties. Biophys. J. 82:1216-1225.
17. Holian, B. L., A. F. Voter. and R. Ravelo. 1995. Thermostatted molecular dynamics: how to avoid the Toda demon hidden in Nose-Hoover dynamics. Phys. Rev. E. 52:2338-2347.
18. Hoover, W. G. 1985. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A. 31:1695-1697.
19. Jorgensen, W. L., J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein. 1983. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79:926-934.
20. Knapp, E. W., S. F. Fischer, and F. Parak. 1982. Protein dynamics from Mossbauer spectra. The temperature dependence. J. Am. Chem. Soc, 86:5042-5047.
21. Lee, A. L., and A. J. Wand. 2001. Microscopic origins of entropy, heat capacity and the glass transition in proteins. Nature. 411:501-504.
22. MacKerell, A. D., Jr., D. Bashford, M. Bellott, R. L. Dunbrack, Jr., J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau. C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher III, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiórkiewicz-Kuczera, D. Yin, and M. Karplus. 1998. All-atom empirical potential for molecular modelling and dyamics studies of proteins. J. Phys. Chem. 102:3586-3616.
23. Martyna, G. J., M. E. Tuckerman, D. J. Tobias, and M. L. Klein. 1996. Explicit reversible integrators for extended systems dynamics. Molecular Physics. 87:1117-1157.
24. Paciaroni, A., S. Cinelli, and G. Onori. 2002. Effect of the environment on the protein dynamical transition: a neutron scattering study. Biophys. J. 83:1157-1164.
25. Parak, F., E. N. Frolov, A. A. Kononenko, R. L. Mossbauer, V. I. Goldanskii, and A. B. Rubin. 1980. Evidence for a correlation between the photoinduced electron transfer and dynamic properties of the chromatophore membranes from Rhodospirillum rubrum. FEBS Lett. 117:368-372.
26. Parak, F., E. N. Frolov, R. L. Mossbauer, and V. I. Goldanskii. 1981. Dynamics of metmyoglobin crystals investigated by nuclear gamma resonance absorption. J. Mol. Biol. 145:825-833.
27. Rasmussen, B. F., A. M. Stock, D. Ringe, and G. A. Petsko. 1992, Crystalline ribonuclease A loses function below the dynamical transition at 220 K. Nature. 357:423-424.
28. Reat, V., R. Dunn, M. Ferrand, J. L. Finney, R. M. Daniel, and J. C. Smith. 2000. Solvent dependence of dynamic transitions in protein solutions. Proc. Natl. Acad. Sci. USA. 97:9961-9966.
29. Smith, J., K. Kuczera, and M. Karplus. 1990. Dynamics of myoglobin: comparison of simulation results with neutron scattering spectra. Proc. Natl. Acad. Sci. USA. 87:1601-1605.
30. Steinbach, P. J., and B. R. Brooks. 1993. Protein hydration elucidated by molecular dynamics simulation. Proc. Natl. Acad. Sci. USA. 90:9135-9139.
31. Steinbach, P. J., and B. R. Brooks. 1996. Hydrated myoglobin's anharmonic fluctuations are not primarily due to dihedral transitions. Proc. Natl. Acad. Sci. USA. 93:55-59.
32. Tarek, M., and D. J. Tobias. 2000. The dynamics of protein hydration water: a quantitative comparison of molecular dynamics simulations and neutron-scattering experiments. Biophys. J. 79:3244-3257.
33. Tarek, M., and D. J. Tobias. 2002. Role of protein-water hydrogen bond dynamics in the protein dynamical transition. Phys. Rev. Lett. 88:138101.
34. Teeter, M. M., A. Yamano, B. Stec, and U. Mohanty. 2001. On the nature of a glassy state of matter in a hydrated protein: Relation to protein function. Proc. Natl. Acad. Sci. USA. 98:11242-11247.
35. Tilton, R. F., Jr., J. C. Dewan, and G. A. Petsko. 1992. Effects of temperature on protein structure and dynamics: X-ray crystallographic studies of the protein ribonuclease-A at nine different temperatures from 98 to 320 K. Biochemistry. 31:2469-2481.
36. Vitkup, D., D. Ringe, G. A. Petsko, and M. Karplus. 2000. Solvent mobility and the protein glass' transition. Nat. Struct. Biol. 7:34-38.
37. Vojtechovsky, J., K. Chu, J. Berendzen, R. M. Sweet, and I. Schlichting, 1999. Crystal structures of myoglobin-ligand complexes at near-atomic resolution. Biophys. J. 77:2153-2174.
38. Walser, R., A. E. Mark, and W. F. van Gunsteren. 2000. On the temperature and pressure dependence of a range of properties of a type of water model commonly used in high-temperature protein unfolding simulations. Biophys. J. 78:2752-2760.
39. Zaccai, G. 2000. How soft is a protein? Science. 288: 1604-1607.