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Volumn 44, Issue 18, 2005, Pages 6277-6283

Molecular dynamics of a vanadate-dipeptide complex in aqueous solution

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84962473496     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic050694i     Document Type: Article
Times cited : (29)

References (69)
  • 7
    • 0029436317 scopus 로고
    • Sigel, H., Sigel, A., Eds.; Marcel Dekker: New York
    • (a) Crans, D. C. In Metal Ions in Biological Systems; Sigel, H., Sigel, A., Eds.; Marcel Dekker: New York, 1995; Vol. 31, pp 147-210.
    • (1995) Metal Ions in Biological Systems , vol.31 , pp. 147-210
    • Crans, D.C.1
  • 8
    • 0002793279 scopus 로고    scopus 로고
    • Vanadium Compounds - Chemistry, Biochemistry, and Therapeutic Applications
    • American Chemical Society: Washington, DC
    • (b) Vanadium Compounds - Chemistry, Biochemistry, and Therapeutic Applications; Tracey, A. S., Crans, D. C., Eds.; ACS Symposium Series 711; American Chemical Society: Washington, DC, 1998.
    • (1998) ACS Symposium Series 711
    • Tracey, A.S.1    Crans, D.C.2
  • 10
  • 17
    • 84962402865 scopus 로고    scopus 로고
    • 2)(GlyGly′)]: ref 8c
    • 2)(GlyGly′)]: ref 8c.
  • 37
  • 45
    • 24944542231 scopus 로고    scopus 로고
    • Copyright IBM Corp., 1990-2001; Copyright MPI für Festkörperforschung Stuttgart, 1997-2001
    • CPMD, version 3.7.0; Copyright IBM Corp., 1990-2001; Copyright MPI für Festkörperforschung Stuttgart, 1997-2001.
    • CPMD, Version 3.7.0
  • 48
    • 84962362902 scopus 로고    scopus 로고
    • note
    • The notations AE1 and CP-opt thus denote two different approximations for constructing the Kohn-Sham wave function, namely, one based on an all-electron basis set moving with the atoms and the other on atomic pseudopotential cores swimming in a sea of periodic plane waves.
  • 59
    • 0037073166 scopus 로고    scopus 로고
    • For an example involving histidine see: Ivanov, I.; Klein, M. J. Am. Chem. Soc. 2002, 124, 13380-13381.
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 13380-13381
    • Ivanov, I.1    Klein, M.2
  • 60
    • 84962367495 scopus 로고    scopus 로고
    • note
    • 2 bridge in TS2b4 differs from that of the reactant 2b; for the latter, no other conformer than that depicted in Figure 2 could be located.
  • 64
    • 84962420906 scopus 로고    scopus 로고
    • note
    • As opposed to the indirect effect stemming from the change in geometrical parameters upon solvation.
  • 65
  • 66
    • 84962420910 scopus 로고    scopus 로고
    • note
    • 3 bond angle through the apexes is reduced from the ideal value of 180° to 151° (BP86/AE1).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.