메뉴 건너뛰기




Volumn 137, Issue 20, 2012, Pages

The x-ray absorption spectroscopy model of solvation about sulfur in aqueous L-cysteine

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; CONTINUUM MECHANICS; HYDROGEN BONDS; MOLECULES; SPECTRUM ANALYSIS; SULFUR; X RAY ABSORPTION SPECTROSCOPY;

EID: 84870558759     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4767350     Document Type: Article
Times cited : (13)

References (114)
  • 2
    • 0035906617 scopus 로고    scopus 로고
    • 10.1002/1521-3773(20010518)40:10<1808::AID-ANIE18083.0.CO;2-1
    • R. Ludwig, Angew. Chem., Int. Ed. 40, 1808-1827 (2001). 10.1002/1521-3773(20010518)40:10<1808::AID-ANIE18083.0.CO;2-1
    • (2001) Angew. Chem., Int. Ed. , vol.40 , pp. 1808-1827
    • Ludwig, R.1
  • 4
    • 14744268745 scopus 로고    scopus 로고
    • 10.1016/j.bpc.2004.12.011
    • A. Cooper, Biophys. Chem. 115, 89-97 (2004). 10.1016/j.bpc.2004.12.011
    • (2004) Biophys. Chem. , vol.115 , pp. 89-97
    • Cooper, A.1
  • 6
    • 7544232432 scopus 로고    scopus 로고
    • 10.1021/jp048502c
    • Y. Deng and B. Roux, J. Phys. Chem. B 108, 16567-16576 (2004). 10.1021/jp048502c
    • (2004) J. Phys. Chem. B , vol.108 , pp. 16567-16576
    • Deng, Y.1    Roux, B.2
  • 15
    • 0035801514 scopus 로고    scopus 로고
    • 10.1093/emboj/20.17.4629
    • V. Turk, B. Turk, and D. Turk, EMBO J. 20, 4629-4633 (2001). 10.1093/emboj/20.17.4629
    • (2001) EMBO J. , vol.20 , pp. 4629-4633
    • Turk, V.1    Turk, B.2    Turk, D.3
  • 24
    • 76149085834 scopus 로고    scopus 로고
    • 10.1007/s11120-009-9473-8
    • J. Yano and V. Yachandra, Photosynth. Res. 102, 241-254 (2009). 10.1007/s11120-009-9473-8
    • (2009) Photosynth. Res. , vol.102 , pp. 241-254
    • Yano, J.1    Yachandra, V.2
  • 39
    • 84870569695 scopus 로고    scopus 로고
    • The Royal Institute of Technology, Stockholm
    • I. Puigdomenech, The Royal Institute of Technology, Stockholm, 2004.
    • (2004)
    • Puigdomenech, I.1
  • 43
    • 33947385804 scopus 로고    scopus 로고
    • in, edited by B. Hedman and P. Pianetta (American Institute of Physics, Stanford University), Vol
    • A. Tenderholt, B. Hedman, and K. O. Hodgson, in X-ray Absorption Fine Structure-XAFS13, edited by, B. Hedman, and, P. Pianetta, (American Institute of Physics, Stanford University, 2007), Vol. 882, pp. 105-107.
    • (2007) X-ray Absorption Fine Structure - XAFS13 , vol.882 , pp. 105-107
    • Tenderholt, A.1    Hedman, B.2    Hodgson, K.O.3
  • 46
    • 44449089948 scopus 로고
    • 10.1080/00268977600102571
    • I. P. Grant and M. A. Whitehead, Mol. Phys. 32, 1181-1185 (1976). 10.1080/00268977600102571
    • (1976) Mol. Phys. , vol.32 , pp. 1181-1185
    • Grant, I.P.1    Whitehead, M.A.2
  • 47
    • 0002010637 scopus 로고
    • 10.1016/0010-4655(75)90054-5
    • J. P. Desclaux, Comput. Phys. Commun. 9, 31-45 (1975). 10.1016/0010-4655(75)90054-5
    • (1975) Comput. Phys. Commun. , vol.9 , pp. 31-45
    • Desclaux, J.P.1
  • 50
    • 36149033682 scopus 로고
    • 10.1088/0305-4470/27/11/028
    • S. C. Lovatt, J. Phys. A 27, 3787-3794 (1994). 10.1088/0305-4470/27/11/ 028
    • (1994) J. Phys. A , vol.27 , pp. 3787-3794
    • Lovatt, S.C.1
  • 52
    • 84870478619 scopus 로고    scopus 로고
    • GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford, CT
    • M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford, CT, 2009.
    • (2009)
    • Frisch, M.J.1    Trucks, G.W.2    Schlegel, H.B.3
  • 53
    • 4243553426 scopus 로고
    • 10.1103/PhysRevA.38.3098
    • A. D. Becke, Phys. Rev. A 38, 3098-3100 (1988). 10.1103/PhysRevA.38.3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 54
    • 0000189651 scopus 로고
    • 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. 98, 5648-5652 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 59
    • 45449123708 scopus 로고
    • 10.1016/0166-1280(88)80248-3
    • J. E. Carpenter and F. Weinhold, THEOCHEM 46, 41-62 (1988). 10.1016/0166-1280(88)80248-3
    • (1988) THEOCHEM , vol.46 , pp. 41-62
    • Carpenter, J.E.1    Weinhold, F.2
  • 63
    • 84870485692 scopus 로고    scopus 로고
    • ORCA: An ab initio, DFT and semiempirical SCF-MO package, Version 2.8.20
    • F. Neese, ORCA: An ab initio, DFT and semiempirical SCF-MO package, Version 2.8.20, 2010.
    • (2010)
    • Neese, F.1
  • 70
    • 0037677905 scopus 로고    scopus 로고
    • 10.1016/S0301-0104(03)00185-X
    • A. Vila and R. A. Mosquera, Chem. Phys. 291, 73-80 (2003). 10.1016/S0301-0104(03)00185-X
    • (2003) Chem. Phys. , vol.291 , pp. 73-80
    • Vila, A.1    Mosquera, R.A.2
  • 78
    • 0000311012 scopus 로고
    • 10.1021/ja00404a005
    • B.-K. Teo, J. Am. Chem. Soc. 103, 3990-4001 (1981). 10.1021/ja00404a005
    • (1981) J. Am. Chem. Soc. , vol.103 , pp. 3990-4001
    • Teo, B.-K.1
  • 79
    • 33751040261 scopus 로고
    • 10.1088/0953-8984/2/3/018
    • C. Brouder, J. Phys. Condens Matter. 2, 701-738 (1990). 10.1088/0953-8984/2/3/018
    • (1990) J. Phys. Condens Matter. , vol.2 , pp. 701-738
    • Brouder, C.1
  • 89
    • 0034338303 scopus 로고    scopus 로고
    • 10.1103/RevModPhys.72.621
    • J. J. Rehr and R. C. Albers, Rev. Mod. Phys. 72, 621-654 (2000). 10.1103/RevModPhys.72.621
    • (2000) Rev. Mod. Phys. , vol.72 , pp. 621-654
    • Rehr, J.J.1    Albers, R.C.2
  • 91
    • 77957338057 scopus 로고    scopus 로고
    • in, edited by H. G. Karge and J. Weitkam(Springer, BerlinHeidelberg), Vol
    • P. Behrens, in Molecular Sieves-Science and Technology, edited by, H. G. Karge, and, J. Weitkamp, (Springer, BerlinHeidelberg, 2004), Vol. 4, p. 2733.
    • (2004) Molecular Sieves - Science and Technology , vol.4 , pp. 2733
    • Behrens, P.1
  • 99
  • 100
    • 77957278119 scopus 로고    scopus 로고
    • 10.1351/PAC-CON-09-12-16
    • A. K. Soper, Pure Appl. Chem. 82, 1855-1867 (2010). 10.1351/PAC-CON-09- 12-16
    • (2010) Pure Appl. Chem. , vol.82 , pp. 1855-1867
    • Soper, A.K.1
  • 101
    • 0036703676 scopus 로고    scopus 로고
    • 10.1021/cr0006831
    • T. Head-Gordon and G. Hura, Chem. Rev. 102, 2651-2670 (2002). 10.1021/cr0006831
    • (2002) Chem. Rev. , vol.102 , pp. 2651-2670
    • Head-Gordon, T.1    Hura, G.2
  • 114
    • 84870503006 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-137-016244 for starting models of solvated cysteine for the MXAN calculations, a comparison of the S K-edge spectra of L-cysteine from two different beam lines at SSRL, pH profile for dissolved L-cysteine, MXAN calculations with and without water molecules, DFT calculated models and xyz coordinates for the 1, 2, and 3 water models, tables showing Mulliken charges on atoms in the three different solvation models and Mulliken population analysis of L-cysteine and a comparison of TD-DFT computed S K-near-edge region of 0 water and 1 water models
    • See supplementary material at http://dx.doi.org/10.1063/1.4767350 E-JCPSA6-137-016244 for starting models of solvated cysteine for the MXAN calculations, a comparison of the S K-edge spectra of L-cysteine from two different beam lines at SSRL, pH profile for dissolved L-cysteine, MXAN calculations with and without water molecules, DFT calculated models and xyz coordinates for the 1, 2, and 3 water models, tables showing Mulliken charges on atoms in the three different solvation models and Mulliken population analysis of L-cysteine and a comparison of TD-DFT computed S K-near-edge region of 0 water and 1 water models.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.