Water and deuterium oxide permeability through aquaporin 1: MD predictions and experimental verification

Journal of General Physiology

Volumn 130, Issue 1, 2007, Pages 111-116

  Mamonov, Artem B ^a   Coalson, Rob D ^a   Zeidel, Mark L ^b   Mathai, John C ^b  

^a UNIVERSITY OF PITTSBURGH   (United States)

^b UNIVERSITY OF PITTSBURGH SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUAPORIN 1; CHOLINE DERIVATIVE; DEUTERIUM OXIDE; ETHANOLAMINE DERIVATIVE; LIPOSOME; OLEOYLPALMITOYLLECITHIN; PALMITOYLOLEOYLPHOSPHATIDYLETHANOLAMINE; PHOSPHOLIPID DERIVATIVE; SOLVENT; UNCLASSIFIED DRUG; WATER;

ARTICLE; DIFFUSION COEFFICIENT; MOLECULAR DYNAMICS; SIMULATION; WATER PERMEABILITY; WATER TRANSPORT;

ANIMALS; AQUAPORIN 1; CATTLE; CELL MEMBRANE PERMEABILITY; COMPUTER SIMULATION; DEUTERIUM OXIDE; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN CONFORMATION; REPRODUCIBILITY OF RESULTS; WATER;

EID: 34347251268     PISSN: 00221295     EISSN: 00221295     Source Type: Journal    
DOI: 10.1085/jgp.200709810     Document Type: Article

References (36)

1. Allen, M.P., and D.J. Tildesley. 1987. Computer Simulation of Liquids. Clarendon Press; Oxford University Press, Oxford Oxfordshire, New York. 408 pp.
2. Chakrabarti, N., E. Tajkhorshid, B. Roux, and R. Pomes. 2004. Molecular basis of proton blockage in aquaporins. Structure. 12:65-74.
3. Chen, H., Y. Wu, and G.A. Voth. 2006. Origins of proton transport behavior from selectivity domain mutations of the aquaporin-1 channel. Biophys. J. 90:L73-L75.
4. de Groot, B.L., T. Frigato, V. Helms, and H. Grubmuller. 2003. The mechanism of proton exclusion in the aquaporin-1 water channel. J. Mol. Biol. 333:279-293.
5. de Groot, B.L., and H. Grubmuller. 2001. Water permeation across biological membranes: mechanism and dynamics of aquaporin-1 and GlpF. Science. 294:2353-2357.
6. de Groot, B.L., D.P. Tieleman, P. Pohl, and H. Grubmuller. 2002. Water permeation through gramicidin A: desformylation and the double helix: a molecular dynamics study. Biophys. J. 82:2934-2942.
7. Essmann, U., L. Perera, M.L. Berkowitz, T. Darden, H. Lee, and L.G. Pedersen. 1995. A smooth Particle Mesh Ewald Method. J. Chem. Phys. 103:8577-8593.
8. Finkelstein, A. 1987. Water Movement through Lipid Bilayers, Pores and Plasma Membranes. John Wiley & Sons, Inc., New York. 228 pp.
9. Fu, D., A. Libson, L.J. Miercke, C. Weitzman, P. Nollert, J. Krucinski, and R.M. Stroud. 2000. Structure of a glycerol-conducting channel and the basis for its selectivity. Science. 290:481-486.
10. Grigera, J.R. 2001. An effective pair potential for heavy water. J. Chem. Phys. 114:8064-8067.
11. Humphrey, W., A. Dalke, and K. Schulten. 1996. VMD: visual molecular dynamics. J. Mol. Graph. 14:33-38.
12. Jorgensen, W., J. Chandrasekhar, and J. Madura. 1983. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79:926-935.
13. Kale, L., R. Skeel, M. Bhandarkar, R. Brunner, A. Gursoy, N. Krawetz, J. Phillips, A. Shinozaki, K. Varadarajan, and K. Schulten. 1999. NAMD2: greater scalability for parallel molecular dynamics. J. Comput. Phys. 151:283-312.
14. Karan, D.M., and R.I. Macey. 1980. The permeability of the human red cell to deuterium oxide (heavy water). J. Cell. Physiol. 104:209-214.
15. MacKerell, A.D., D. Bashford, M. Bellott, R.L. Dunbrack, J.D. Evanseck, M.J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, et al. 1998. All-atom empirical potential for molecular modeling and dynamics studies of proteins. J. Physiol. Chem B. 102:3586-3616.
16. Mark, P., and L. Nilsson. 2001. Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K. J. Physiol. Chem A. 105:9954-9960.
17. Mathai, J.C., S. Mori, B.L. Smith, G.M. Preston, N. Mohandas, M. Collins, P.C. van Zijl, M.L. Zeidel, and P. Agre. 1996. Functional analysis of aquaporin-1 deficient red cells. The Colton-null phenotype. J. Biol. Chem. 271:1309-1313.
18. Mills, R. 1973. Self-diffusion in normal and heavy water in the range 1-45. J. Phys. Chem. 77:685-688.
19. Miloshevsky, G.V., and P.C. Jordan. 2004. Water and ion permeation in bAQP1 and GlpF channels: a kinetic Monte Carlo study. Biophys. J. 87:3690-3702.
20. Murata, K., K. Mitsuoka, T. Hirai, T. Walz, P. Agre, J.B. Heymann, A. Engel, and Y. Fujiyoshi. 2000. Structural determinants of water permeation through aquaporin-1. Nature. 407:599-605.
21. Nemethy, G., and H.A. Scheraga. 1964. Structure of water and hydrophobic bonding in proteins. IV. The thermodynamic properties of liquid deuterium oxide. J. Chem. Phys. 41:680-689.
22. Neria, E., S. Fischer, and M. Karplus. 1996. Simulation of activation free energies in molecular systems. J. Chem. Phys. 105:1902-1921.
23. Nielsen, S., J. Frokiaer, D. Marples, T.H. Kwon, P. Agre, and M.A. Knepper. 2002. Aquaporins in the kidney: from molecules to medicine. Physiol. Rev. 82:205-244.
24. Roudier, N., J.M. Verbavatz, C. Maurel, P. Ripoche, and F. Tacnet. 1998. Evidence for the presence of aquaporin-3 in human red blood cells. J. Biol. Chem. 273:8407-8412.
25. Scheiner, S., and M. Cuma. 1996. Relative stability of hydrogen and deuterium bonds. J. Am. Chem. Soc. 118:1511-1521.
26. Sui, H., B.G. Han, J.K. Lee, P. Walian, and B.K. Jap. 2001. Structural basis of water-specific transport through the AQP1 water channel. Nature. 414:872-878.
27. Tajkhorshid, E., P. Nollert, M.O. Jensen, L.J. Miercke, J. O'Connell, R.M. Stroud, and K. Schulten. 2002. Control of the selectivity of the aquaporin water channel family by global orientational tuning. Science. 296:525-530.
28. Tredgold, R.H., and R. Jones. 1979. A study of gramicidin using deuterium oxide. Biochim. Biophys. Acta. 550:543-545.
29. van der Spoel, D., P.J. van Maaren, and H.J.C. Berendsen. 1998. A systematic study of water models for molecular simulation: derivation of water models optimized for use with a reaction field. J. Chem. Phys. 108:10220-10230.
30. Vidossich, P., M. Cascella, and P. Carloni. 2004. Dynamics and energetics of water permeation through the aquaporin channel. Proteins. 55:924-931.
31. Weast, R. 1977. CRC Handbook of Chemistry and Physics. 64th Edition. CRC Press, Cleveland, OH. F-4.
32. Yang, B., T. Ma, and A.S. Verkman. 2001. Erythrocyte water permeability and renal function in double knockout mice lacking aquaporin-1 and aquaporin-3. J. Biol. Chem. 276:624-628.
33. Ye, R.G., and A.S. Verkman. 1989. Simultaneous optical measurement of osmotic and diffusional water permeability in cells and liposomes. Biochemistry. 28:824-829.
34. Zeidel, M.L., S.V. Ambudkar, B.L. Smith, and P. Agre. 1992. Reconstitution of functional water channels in liposomes containing purified red cell CHIP28 protein. Biochemistry. 31:7436-7440.
35. Zeidel, M.L., S. Nielsen, B.L. Smith, S.V. Ambudkar, A.B. Maunsbach, and P. Agre. 1994. Ultrastructure, pharmacologic inhibition, and transport selectivity of aquaporin channel-forming integral protein in proteoliposomes. Biochemistry. 33:1606-1615.
36. Zhu, F., E. Tajkhorshid, and K. Schulten. 2004. Theory and simulation of water permeation in aquaporin-1. Biophys. J. 86:50-57.