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Volumn 111, Issue 26, 2007, Pages 7665-7674

Substrate orientation in 4-oxalocrotonate tautomerase and its effect on QM/MM energy profiles

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ENERGY BARRIERS; MOLECULAR DYNAMICS; QUANTUM THEORY;

EID: 34547418129     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0685986     Document Type: Article
Times cited : (11)

References (44)
  • 20
    • 84906389925 scopus 로고    scopus 로고
    • The distance to the active site is defined from Ce of histidine to the C3 atom of the substrate.
    • The distance to the active site is defined from Ce of histidine to the C3 atom of the substrate.
  • 25
    • 84906404609 scopus 로고    scopus 로고
    • ChemShell, version 3.0a3; CCLRC Laboratory: Cheshire, U.K
    • ChemShell, version 3.0a3; CCLRC Laboratory: Cheshire, U.K.
  • 27
    • 84906404610 scopus 로고    scopus 로고
    • TURBOMOLE, version 5.7.1; COSMOlogic G.m.b.H. & Co. KG: Leverkusen, Germany, 2004
    • TURBOMOLE, version 5.7.1; COSMOlogic G.m.b.H. & Co. KG: Leverkusen, Germany, 2004.
  • 34
    • 84906361626 scopus 로고    scopus 로고
    • As all methods differ in the QM method, we use the following notation: HF, HF/3 - 21G/AMBER; B3LYP, B3LYP/6 - 31G*/AMBER//HF/3 - 21G/AMBER; BLYP, RI-BLYP/TZVPP/CHARMM.
    • As all methods differ in the QM method, we use the following notation: HF, HF/3 - 21G/AMBER; B3LYP, B3LYP/6 - 31G*/AMBER//HF/3 - 21G/AMBER; BLYP, RI-BLYP/TZVPP/CHARMM.
  • 35
    • 84906361627 scopus 로고    scopus 로고
    • The slight changes in the relative energies of the stationary points along the reaction path may also be due to an increase in the basis set flexibility of the substrate, arising from the added basis functions at the neighboring residues. This was tested independently by augmenting the TZVPP basis set with diffuse functions TZVPP+d; see Supporting Information for details, However, the resulting changes in the relative energies were minor
    • The slight changes in the relative energies of the stationary points along the reaction path may also be due to an increase in the basis set flexibility of the substrate, arising from the added basis functions at the neighboring residues. This was tested independently by augmenting the TZVPP basis set with diffuse functions (TZVPP+d; see Supporting Information for details). However, the resulting changes in the relative energies were minor.
  • 37
    • 84906361625 scopus 로고    scopus 로고
    • Balaeff, A. Sodium, V. 1.5.1; University of Illinois: Champaign-Urbana, 2000
    • Balaeff, A. Sodium, V. 1.5.1; University of Illinois: Champaign-Urbana, 2000
  • 40
    • 34547456419 scopus 로고    scopus 로고
    • version c31bl; Department of Chemistry & Chemical Biology, Harvard University: Cambridge, MA
    • CHARMM, version c31bl; Department of Chemistry & Chemical Biology, Harvard University: Cambridge, MA, 2004.
    • (2004) CHARMM


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.