Einzeltreffer — DigiBib

Molecular dynamics simulations on quantum energy surfaces are carried out to study the effects of perturbing electric fields on proton transport (PT) in protonated water chains. As an idealized model of a hydrophobic cavity in the interior of a protein the water molecules are confined into a carbon nanotube (CNT). The water chain connects a hydrated hydronium ion (H3O+) at one end of the CNT and an imidazole molecule at the other end. Without perturbing electric fields PT from the hydronium proton donor to the imidazole acceptor occurs on a picosecond time scale. External perturbations to PT are created by electric fields of varying intensities, normal to the CNT axis, generated by a neutral pair of charges on the nanotube wall. For fields above approximately 0.5 VA, the hydronium ion is effectively trapped at the CNT center, and PT blocked. Fields of comparable strength are generated inside proteins by nearby polar/charged amino acids. At lower fields the system displays a rich dynamic behavior, where the excess charge shuttles back and forth along the water chain before reaching the acceptor group on the picosecond time scale. The effects of the perturbing field on the proton movement are analyzed in terms of structural and dynamic properties of the water chain. The implications of these observations on PT in biomolecular systems and its control by external perturbing fields are discussed.

Titel:	Effects of electric fields on proton transport through water chains.
Autor/in / Beteiligte Person:	Hassan, SA ; Hummer, G ; Lee, YS
Link:	Full Text Finder (Volltext)
Zeitschrift:	The Journal of chemical physics, Jg. 124 (2006-05-28), Heft 20, S. 204510
Veröffentlichung:	New York, NY : American Institute of Physics ; <i>Original Publication</i>: Lancaster, Pa., American Institute of Physics., 2006
Medientyp:	academicJournal
ISSN:	0021-9606 (print)
DOI:	10.1063/1.2198820
Schlagwort:	Electrochemistry methods Imidazoles chemistry Ions Models, Chemical Molecular Conformation Oxygen chemistry Protons Quantum Theory Time Factors Chemistry, Physical methods Nanotubes, Carbon chemistry Onium Compounds chemistry Water chemistry
Sonstiges:	Nachgewiesen in: MEDLINE Sprachen: English Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, N.I.H., Intramural Language: English [J Chem Phys] 2006 May 28; Vol. 124 (20), pp. 204510. MeSH Terms: Chemistry, Physical / methods ; Nanotubes, Carbon / chemistry ; Onium Compounds / chemistry ; Water / chemistry ; Electrochemistry / methods ; Imidazoles / chemistry ; Ions ; Models, Chemical ; Molecular Conformation ; Oxygen / chemistry ; Protons ; Quantum Theory ; Time Factors References: FEBS Lett. 1985 Jul 8;186(2):168-74. (PMID: 2408920) ; Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789. (PMID: 9944570) ; Science. 2002 Apr 19;296(5567):525-30. (PMID: 11964478) ; Biophys J. 2003 Dec;85(6):3696-706. (PMID: 14645061) ; Science. 2001 Mar 16;291(5511):2121-4. (PMID: 11251111) ; Proteins. 2004 May 1;55(2):223-8. (PMID: 15048815) ; J Am Chem Soc. 2004 Feb 25;126(7):2225-30. (PMID: 14971958) ; Chem Rev. 2004 Oct;104(10):4637-78. (PMID: 15669165) ; Science. 2005 Oct 7;310(5745):83-6. (PMID: 16210532) ; Biophys J. 1998 Jul;75(1):33-40. (PMID: 9649365) ; J Comput Chem. 2003 Sep;24(12):1410-20. (PMID: 12868106) ; Physiol Rev. 2003 Apr;83(2):475-579. (PMID: 12663866) ; Science. 2002 Jul 26;297(5581):587-90. (PMID: 12142533) ; Chem Rev. 1996 Nov 7;96(7):2889-2908. (PMID: 11848844) ; Nature. 1977 Mar 17;266(5599):271-3. (PMID: 15223) ; Biophys J. 2005 Sep;89(3):1744-59. (PMID: 15951380) ; Science. 2001 Dec 14;294(5550):2353-7. (PMID: 11743202) ; J Am Chem Soc. 2004 Nov 17;126(45):14694-5. (PMID: 15535674) ; J Mol Biol. 1976 May 15;103(2):227-49. (PMID: 985660) ; Proc Natl Acad Sci U S A. 2004 May 11;101(19):7229-33. (PMID: 15123832) ; Phys Rev Lett. 2003 Mar 14;90(10):105902. (PMID: 12689010) ; Phys Rev Lett. 2003 May 16;90(19):195503. (PMID: 12785955) ; Nature. 2001 Nov 8;414(6860):188-90. (PMID: 11700553) ; Proc Natl Acad Sci U S A. 1997 Mar 18;94(6):2133-8. (PMID: 9122160) ; J Am Chem Soc. 2005 Mar 9;127(9):2864-5. (PMID: 15740117) ; Curr Opin Struct Biol. 1996 Aug;6(4):460-6. (PMID: 8794157) ; Science. 1999 Oct 8;286(5438):255-61. (PMID: 10514362) ; Proc Natl Acad Sci U S A. 2005 Jul 26;102(30):10478-81. (PMID: 16014708) ; Biophys J. 2001 Apr;80(4):1691-702. (PMID: 11259283) ; J Am Chem Soc. 2003 Apr 2;125(13):3931-40. (PMID: 12656628) ; Biophys J. 2003 Jul;85(1):236-44. (PMID: 12829479) ; Structure. 1994 Oct 15;2(10):925-36. (PMID: 7866744) ; Biophys J. 2005 Oct;89(4):2222-34. (PMID: 16006629) Grant Information: Z01 CT000265-09 United States CT CIT NIH HHS; United States Intramural NIH HHS Substance Nomenclature: 0 (Imidazoles) ; 0 (Ions) ; 0 (Nanotubes, Carbon) ; 0 (Onium Compounds) ; 0 (Protons) ; 059QF0KO0R (Water) ; 5046UKT60S (hydronium ion) ; 7GBN705NH1 (imidazole) ; S88TT14065 (Oxygen) Entry Date(s): Date Created: 20060616 Date Completed: 20070801 Latest Revision: 20240312 Update Code: 20240312 PubMed Central ID: PMC1808339

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Effects of electric fields on proton transport through water chains.