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Volumn 114, Issue 49, 2010, Pages 16666-16675

Competitive mechanistic pathways for green-to-red photoconversion in the fluorescent protein kaede: A computational study

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHEMICAL PROPERTIES; CHROMOPHORES; FLUORESCENCE;

EID: 78650159648     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1101779     Document Type: Article
Times cited : (33)

References (57)
  • 2
  • 19
    • 85067734202 scopus 로고    scopus 로고
    • We recently proposed one feasible pathway via photo-isomerization of the imidazolinone ring coupled with ESPT for Dronpa
    • We recently proposed one feasible pathway via photo-isomerization of the imidazolinone ring coupled with ESPT for Dronpa
  • 37
    • 85067708354 scopus 로고    scopus 로고
    • A new quadratic coupled algorithm was used in all ONIOM calculations
    • A new quadratic coupled algorithm was used in all ONIOM calculations
  • 44
    • 85067722541 scopus 로고    scopus 로고
    • The molecular orbitals and the occupancies of the active space as well as major electronic configurations in the ground state for the chromophore in the green and red forms of Kaede are shown in Figures S3 and S4 of the Supporting Information
    • The molecular orbitals and the occupancies of the active space as well as major electronic configurations in the ground state for the chromophore in the green and red forms of Kaede are shown in Figures S3 and S4 of the Supporting Information.
  • 52
    • 85067721540 scopus 로고    scopus 로고
    • note
    • Tautomerization of the simplest imidic acid without the water catalyst has a very high barrier of 30.7 kcal/mol with ZPE correction, which is 24.0 kcal/mol higher in energy than the water-assisted tautomerization pathway (Figure S1, Supporting Information).
  • 53
    • 85067705682 scopus 로고    scopus 로고
    • note
    • Tautomerization of the imidazole moiety of His62 with two and three water molecules as the catalyst, respectively, has a high barrier of 34.4 and 18.1 kcal/mol with ZPE correction. Therefore, more water molecules can assist the tautomerization (Figure S2, Supporting Information).
  • 54
    • 85067735138 scopus 로고    scopus 로고
    • 2 for the red-form chromophore is 3.19 eV (DFT geometry) and 3.29 eV (CASSCF geometry) in the gas phase, while it is calculated to be 3.53 eV (DFT geometry) and 3.48 eV (CASSCF geometry) in the protein
    • 2 for the red-form chromophore is 3.19 eV (DFT geometry) and 3.29 eV (CASSCF geometry) in the gas phase, while it is calculated to be 3.53 eV (DFT geometry) and 3.48 eV (CASSCF geometry) in the protein.
  • 55
    • 84962408650 scopus 로고    scopus 로고
    • Systematic study of the absorption energy for different chromophores
    • Nifosí, R.; Amat, P.; Tozzini, V. Systematic study of the absorption energy for different chromophores J. Comput. Chem. 2007, 28, 2366-2377
    • (2007) J. Comput. Chem. , vol.28 , pp. 2366-2377
    • Nifosí, R.1    Amat, P.2    Tozzini, V.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.