Exhaustive search of the configurational space of heat-shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking

Multicanonical molecular dynamics based dynamic docking was used to exhaustively search the configurational space of an inhibitor binding to the N-terminal domain of heat-shock protein 90 (Hsp90). The obtained structures at 300 K cover a wide structural ensemble, with the top two clusters ranked by their free energy coinciding with the native binding site. The representative structure of the most stable cluster reproduced the experimental binding configuration, but an interesting conformational change in Hsp90 could be observed. The combined effects of solvation and ligand binding shift the equilibrium from a preferred loop-in conformation in the unbound state to an α-helical one in the bound state for the flexible lid region of Hsp90. Thus, our dynamic docking method is effective at predicting the native binding site while exhaustively sampling a wide configurational space, modulating the protein structure upon binding.     

On the Conservativeness of Some Markov Processes

We give a unified method to obtain the conservativeness of a class of Markov processes associated with lower bounded semi-Dirichlet forms on L ²(X;m), including symmetric diffusion processes, some non-symmetric diffusion processes and jump type Markov processes on X, where X is a locally compact separable metric space and m is a positive Radon measure on X with full topological support. Using the method, we give an example in each section, providing the conservativeness of the processes, that are given by the “increasingness of the volume of some sets(balls)” and “that of the coefficients on the sets” of the Markov processes.     

Strain analysis for moiré interferometry using the two-dimensional continuous wavelet transform

In this paper, we introduce the two-dimensional continuous wavelet transform for the automated strain analysis of the moiré interference fringe pattern. The Fourier transform method has been widely used for automated analysis of an optical interference fringe pattern. However, this method is hardly applicable to the analysis of the fringe pattern, which includes large displacement range or discontinuities. We show the advantages of the wavelet transform method by applying it to experimental results on composite laminates.     

Vacuum‐driven fluid manipulation by a piezoelectric diaphragm micropump for microfluidic droplet generation with a rapid system response time

Recently, we developed a convenient microfluidic droplet generation device based on vacuum‐driven fluid manipulation with a piezoelectric diaphragm micropump. In the present study built on our previous work, we investigate the influence of settings applied to the piezoelectric pump, such as peak‐to‐peak drive voltage (V_p‐p) and wave frequency, on droplet generation characteristics. Stepwise adjustments to the drive voltage in ±10‐V_p‐p increments over the range of 200?250 V_p‐p during droplet creation revealed that the droplet generation rate could be reproducibly controlled at a specific drive voltage. The droplet generation rate switched within <0.5 s after the input of a new voltage. Although the droplet generation rate depended on the drive voltage, this setting had almost no influence on droplet size. The frequency over the selected range (50?60 Hz) did not markedly influence the droplet generation rate or droplet size. We show that the current fluid manipulation system can be conveniently used for both droplet generation and for rapid droplet reading, which is required in many microfluidic‐based applications.     

Introduction of multiple γ-ray detection to charged particle activation analysis

Charged particle activation analysis (CPAA) is a rapid method with high accuracy which can analyze multi-elements simultaneously. Since multiple γ-ray detection method is expected to improve the detection efficiency and the signal-to-noise ratio, we study what design of the γ-ray detector array is the most suitable for CPAA. We take up four design candidates and investigated the responses by the radiation simulation code Geant 4. From the results, we have deduced the best design with 5 germanium detectors in close geometry. By inspecting the sensitivity in CPAA, the method is proved to be useful and applicable to 116 nuclides.

     

The effect of phenoxy oxygen atoms on extremely high extraction ability and less separation efficiency of trivalent rare earth elements with tetraphosphonic acid derivative of calix[4]arene

A cone confomational p-t-octylcalix[4]arene with four methylenephosphonic acids at the lower rim as well as its monomeric analog have been synthesized as a new extraction reagent to investigate the extraction behavior of the nine trivalent rare earth elements: Y, La, Pr, Nd, Sm, Eu, Gd, Ho and Er. The new calix[4]arene exhibited significantly higher extraction capacity than not only the monomeric derivative and the commercial extraction reagent, 2-ethylhexyl hydrogen 2-ethylhexylphosphonate, but also the cone conformational calix[4]arene extractants employed in our previous work, composed of a tetrapropylenephosphonic acid with a longer spacer, a tetraphosphonic acid at the upper rim, and tetraacetic acid at the lower rim. A dependence on the pH was observed for the new extractant in the highly acidic region, and the extraction took place via a simple ion-exchange mechanism. Using slope analysis, the stoichiometries of tetrameric and monomeric extractants to rare earth metal ions were determined to be 2:1 and 3:1, respectively. Using the proposed extraction equations, extraction equilibrium constants and separation factors were estimated. The extremely high extraction ability and moderate separation efficiency were attributed to the chelating effect of the phosphonic acid and the phenoxy oxygen atom. The effect of the phenoxy oxygen atom on extraction ability and separation efficiency of calix[4]arene derivatives was found to be significant.     

Properties of the πh 9/2 ⊗ νi 13/2 band in odd-odd 188Au

A new rotational band has been identified and assigned to ¹⁸⁸Au for the first time using the ¹⁷³Yb(¹⁹F,4nγ) reaction at the beam energies of 86 and 90 MeV. This band is proposed to be built on the πh _9/2 ⊗ νi _13/2 configuration by comparing the band properties with known bands in neighboring nuclei. The prolate-to-oblate shape transition through triaxial shape has been proposed to occur around ¹⁸⁸Au for the ηh _9/2 ⊗ νi _13/2 bands in odd-odd Au isotopes on the basis of total Routhian surface (TRS) calculations.

     

High-j proton alignments in 101Pd

High-spin states in ¹⁰¹Pd have been investigated by means of in-beam γ-ray spectroscopic techniques via the ⁷⁶Ge(²⁸Si, 3n) reaction at beam energies of 85 and 95 MeV. The previously known d _5/2 and 1/2^?[550] bands were extended to higher spins, and the unfavored signature branch of the 1/2^?[550] band was built. The band crossings observed experimentally are explained by the alignment of g _9/2 protons. The band properties in ¹⁰¹Pd are compared with those in the neighboring nuclei and are discussed within the framework of the cranked shell model (CSM).