A three dimensional representation of the probability density of a real hydrogen atomic orbital in a spherical glass block was developed. Different from a cubic medium in Figure 1 (a) or Figure 2 (a) on a previous paper [2], a spherical medium has no edge. This advantage is effective for the observation of n = 1, 2, …, l = n - 1, |m| = 2 orbitals. In the case of the fourth column in Figure 2 (a) [2], planar nodes containing z axis is clearly seen as is shown the one of them in the fourth column in Figure 1 (a) [2]. However, as for the pairing orbitals shown in the eighth column in Figure 2 (a) [2], it is difficult to observe planar nodes containing z axis because of the hindrance of edges (the plane x = y, or x = - y coalesces into edges parallel to the z axis). Another advantage of no edge effect lies on the total amount of the sculpture. As the one shape of the pairing orbitals transformed to the other by a proper rotation, 36 sculptures in Figure 1 (a) or 2 (a) are diminished to 21 patterns listed in Figure 3 (a) in a previous paper [2]. The greatest advantage of this sculpture in a spherical glass block lies in the appearance of the image of an absolute square of complex orbital in Figure 1 and 2 in a previous paper [1] by revolving a spherical glass block of the probability density of a real hydrogen atomic orbital. Figure 1 (a) shows a hydrogen 4f (zx²-zy²) (or 4f (xyz)) orbital, namely, an n = 4, l = 3, |m| = 2 orbital set on a plate for revolving. On revolving, the image of an n = 4, l = 3, m = 2 orbital of Figure 3 (a) on a previous paper [2] appears (Figure 1 (b, c)) .

Force field parameters required for molecular dynamics (MD) simulations can be obtained using quantum mechanical calculations, even if the parameters for a target molecule are unavailable from existing force fields. In the case of macromolecules, the derivation of parameters is difficult because of the high computational costs of the calculations. However, if the macromolecules of interest contain repeating units, the cost can be reduced using the following method. Initially, the parameters for an oligomer consisting of at least 3 repeating units (terminal and internal units) are obtained via quantum mechanical calculations. The parameters for the oligomer are then converted into the corresponding parameters for the polymer (terminal and internal × n units). The conversion from the oligomeric parameters to those of the polymer requires highly complicated multi-step procedures. In the present study, we developed web-based software (o2p) to facilitate the parameter conversion in a semi-automated manner using a simple graphical user interface. Its effectiveness was evaluated by conducting MD simulations for amylose in nonane. Spontaneous folding of amylose into a left-handed single helical structure was observed in the simulation. The resulting structure was in good agreement with experimental results, thereby demonstrating the effectiveness and reliability of o2p.

We propose a linearization and cross-validation method to make long-term prediction of the ambient dose rate in the environment. The time-series of gamma-ray flux is calculated by using the decay of two radionuclides (¹³⁴Cs and ¹³⁷Cs) and the carrier diffusion. The linearization and cross-validation method are adopted for forecasting steps. Under the linearization, a prediction is reduced to a linear extrapolation. Using the cross-validation method, we can compare the calculated series with the observations, and check the precision. An ability-index to execute these processing is shown.

We test the approach on use of observation data in the monitoring-post at Shimo-Oguni meeting center in Date-city of Fukushima. It gives an observation tracing curve over 0.9 as the determination constant, and predicts an ambient dose rate about 0.7 during next 1 year period.

We assume people who were evacuated toward other municipalities due to the Fukushima Nuclear Power Plant Accident, and who conduct the timing to return back home now.

Peptoids are of peptide mimetics whose side chains are located not on α-carbon atoms but on nitrogen atoms. Recently, a new class macrocyclic peptoid containing phenyl rings in the main chain has been developed, and an interesting ability of cation capturing was shown. In this paper, theoretical calculations are performed on the capturing of twin cations with phenyl rings of this new peptoid moiety. The importance of π-electron donation toward cations was then revealed.