Tomoyuki Hayashi

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Two algorithms for simulating the response of peptides to sequences of IR pulses are developed and applied to N-methyl acetamide (NMA) and a 17 residue alpha-helical peptide (YKKKH17) in D(2)O. A fluctuating vibrational-exciton Hamiltonian for the amide I mode is constructed from molecular dynamics trajectories. Coupling with the environment is described(More)
NADH:ubiquinone oxidoreductase (complex I) plays a central role in the respiratory electron transport chain by coupling the transfer of electrons from NADH to ubiquinone to the creation of the proton gradient across the membrane necessary for ATP synthesis. Here the atomistic details of electronic wiring of all Fe/S clusters in complex I are revealed by(More)
An ab initio MP2 vibrational Hamiltonian of HOD in an external electrostatic potential parametrized by the electric field and its gradient-tensor is constructed. By combining it with the fluctuating electric field induced by the D(2)O solvent obtained from molecular dynamics simulations, we calculate the infrared absorption of the O-H stretch. The resulting(More)
An anharmonic vibrational Hamiltonian for the amide I, II, III, and A modes of N-methyl acetamide (NMA), recast in terms of the 19 components of an external electric field and its first and second derivative tensors (electrostatic DFT map), is calculated at the DFT(BPW91/6-31G(d,p)) level. Strong correlations are found between NMA geometry and the amide(More)
To investigate the durability of structural laminated veneer lumber (LVL), outdoor exposure tests have been conducted since 1990 at a field-testing site at the Forestry and Forest Products Research Institute. This paper is an interim report on the results after 6 years' exposure. Seven kinds of structural LVL with no preservative treatment were subjected to(More)
The effects of hydrogen-bond forming and breaking kinetics on the linear and coherent third-order infrared spectra of the OH stretch of HOD in D2O are described by Markovian, not necessarily Gaussian, fluctuations and simulated using the stochastic Liouville equations. Slow (0.5 ps) fluctuations are represented by a collective electrostatic coordinate,(More)
The electron and proton transfer in phenol-imidazole-base systems (base = NH(2)(-) or OH(-)) were investigated by density-functional theory calculations. In particular, the role of bridge imidazole on the electron and proton transfer was discussed in comparison with the phenol-base systems (base = imidazole, H(2)O, NH(3), OH(-), and NH(2)(-)). In the gas(More)
The couplings between all amide fundamentals and their overtones and combination vibrational states are calculated. Combined with the level energies reported previously (Hayashi, T.; Zhuang, W.; Mukamel, S. J. Phys. Chem. A 2005, 109, 9747), we obtain a complete effective vibrational Hamiltonian for the entire amide system. Couplings between neighboring(More)
The internal bond strength (IB) of a commercial particleboard put under various outdoor exposure conditions were modeled using a multiple linear regression (MLR) and an artificial neural network (ANN). The outdoor exposure data used in this study were collected from the results of past outdoor exposure tests conducted at eight locations across Japan from(More)
To investigate the effect of moisture content (MC) of members on the mechanical properties of timber joints, bending tests of precut joints and shear tests of dowel-type joints were carried out using timbers of Japanese cedar (Cryptomeria japonica D. Don) with three moisture conditions: green, kiln-dried with a MC target of 15%, and over-kiln-dried with a(More)