K+ binding in the G-loop and water cavity facilitates Ba2+ movement in the Kir2.1 channel.

K+ are selectively coordinated in the selectivity filter and concerted K+ and water movements in this region ensure high conduction rates in K+ channels. In channels with long pores many K+ binding sites are located intracellular to the selectivity filter (inner vestibule), but their contribution to permeation has not been well studied. We investigated this phenomenon by slowing the ion permeation process via blocking inwardly rectifying Kir2.

Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics.

The performance of an analytical expression for algorithmic decoherence time is investigated for non-Born-Oppenheimer molecular dynamics. There are two terms in the function that represents the dependence of the decoherence time on the system parameters; one represents decoherence due to the quantum time-energy uncertainty principle and the other represents a back reaction from the decoherent force on the classical trajectory. We particularly examine the question of whether the first term should dominate.

Theory of time-resolved sum-frequency generation and its applications to vibrational dynamics of water.

A molecular theory of time-resolved sum-frequency generation (SFG) has been developed. The theoretical framework is constructed using the coupled-oscillator model in the adiabatic approximation. This theory can treat not only the vibrational spectroscopy but also vibrational dynamics.

Calculation of the vibrationally non-relaxed photo-induced electron transfer rate constant in dye-sensitized solar cells.

In this paper we shall show how to calculate the single vibronic-level electron-transfer rate constant, which will be compared with the thermal averaged one. To apply the theoretical results to the dye-sensitized solar cells, we use a simple model to describe how we model the final state of the electron-transfer process. Numerical calculations will be performed to demonstrate the theoretical results.

Free-energy analysis of solubilization in micelle.

A statistical-mechanical treatment of the solubilization in micelle is presented in combination with molecular simulation. The micellar solution is viewed as an inhomogeneous and partially finite, mixed solvent system, and the method of energy representation is employed to evaluate the free-energy change for insertion of a solute into the micelle inside with a realistic set of potential functions. Methane, benzene, and ethylbenzene are adopted as model hydrophobic solutes to analyze the solubilization in sodium dodecyl sulfate micelle.