Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme
Author:
Affiliation:
1. Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan
Funder
Ministry of Education, Culture, Sports, Science, and Technology (MEXT)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4900987
Reference45 articles.
1. J. M. Berg, J. L. Tymoczko, and L. Stryer, Biochemistry, 6th ed. (W. H. Freeman and Company, 2007), pp. 96–101.
2. A Hybrid QM−MM Potential Employing Hartree−Fock or Density Functional Methods in the Quantum Region
3. A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives
4. Low-barrier hydrogen bond in photoactive yellow protein
5. The eubacterium Ectothiorhodospira halophila is negatively phototactic, with a wavelength dependence that fits the absorption spectrum of the photoactive yellow protein
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