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Volumn 111, Issue 14, 2007, Pages 3774-3781

Water-mediated electron transfer between protein redox centers

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; COULOMB INTERACTIONS; DIMERS; ELECTRON TRANSITIONS; REDOX REACTIONS; SURFACE CHEMISTRY; WATER ANALYSIS;

EID: 34248198415     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp068773i     Document Type: Article
Times cited : (26)

References (68)
  • 37
    • 84906371055 scopus 로고    scopus 로고
    • Bhandarkar, M.; et al.: http://www.ks.uiuc.edu/Research/namd/2.5/ug/.
    • Bhandarkar, M.1
  • 50
    • 84906371053 scopus 로고    scopus 로고
    • Aprà, E, Windus, T. L, Straatsma, T. P, Bylaska, E. J, de Jong, W, Hirata, S, Valiev, M, Hackler, M, Pollack, L, Kowalski, K, et al. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratori: Richland, WA 99352-0999, 2005
    • (a) Aprà, E.; Windus, T. L.; Straatsma, T. P.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Kowalski, K.; et al. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratori: Richland, WA 99352-0999, 2005.
  • 52
    • 84906385432 scopus 로고    scopus 로고
    • The basis set convergence has been tested. In particular, we found that the Ahlrichs-pVDZ, aug-cc-pVDZ, and aug-cc-pVTZ basis sets agreed within 5% in computing the dipole moments of the water molecules.
    • The basis set convergence has been tested. In particular, we found that the Ahlrichs-pVDZ, aug-cc-pVDZ, and aug-cc-pVTZ basis sets agreed within 5% in computing the dipole moments of the water molecules.
  • 53
    • 0000517770 scopus 로고    scopus 로고
    • A detailed and general discussion on the breakdown of the single-pathway picture in cases where the multiple pathways become important can be found in: Regan, J. J, Risser, S. M, Beratan, D. N, Onuchic, J. N. J. Phys. Chem. 1993, 97, 13083-13088
    • A detailed and general discussion on the breakdown of the single-pathway picture in cases where the multiple pathways become important can be found in: Regan, J. J.; Risser, S. M.; Beratan, D. N.; Onuchic, J. N. J. Phys. Chem. 1993, 97, 13083-13088.
  • 56
    • 84906414320 scopus 로고    scopus 로고
    • -11. Therefore, also this more sophisticated statistical approach points to an increase of the EP coupling in the presence of the interfacial water.
    • -11. Therefore, also this more sophisticated statistical approach points to an increase of the EP coupling in the presence of the interfacial water.
  • 57
    • 84906371052 scopus 로고    scopus 로고
    • 2〉 can be read as an estimate of the standard deviation of the corresponding normal distribution. This gives us an ∼66% probability that the presence of interfacial water molecules increases the square electronic coupling between donor and acceptor, and thus the ET kinetics.
    • 2〉 can be read as an estimate of the standard deviation of the corresponding normal distribution. This gives us an ∼66% probability that the presence of interfacial water molecules increases the square electronic coupling between donor and acceptor, and thus the ET kinetics.
  • 64
    • 84906399942 scopus 로고    scopus 로고
    • On the other hand, the analysis in terms of the shape of the overall electrostatic barrier is (also theoretically) complicated by the fact that we are considering a three-dimensional situation
    • On the other hand, the analysis in terms of the shape of the overall electrostatic barrier is (also theoretically) complicated by the fact that we are considering a three-dimensional situation.
  • 65
    • 84906399943 scopus 로고    scopus 로고
    • The electrostatic field of the water molecule near the donor Az was reproduced by point RESP charges. These were derived through the NWChem Electrostatic Potential (ESP) module
    • The electrostatic field of the water molecule near the donor Az was reproduced by point RESP charges. These were derived through the NWChem Electrostatic Potential (ESP) module.
  • 68
    • 84906399944 scopus 로고    scopus 로고
    • 53 show the robustness of such a conclusion with respect to the details of the employed EP method.
    • 53 show the robustness of such a conclusion with respect to the details of the employed EP method.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.