著者

Rui SAITO Koji OKUWAKI Yuji MOCHIZUKI Ryutaro NAGAI Takumi KATO Kenji SUGISAKI Yuichiro MINATO

出版者

Society of Computer Chemistry, Japan

雑誌

Journal of Computer Chemistry, Japan -International Edition (ISSN:2189048X)

巻号頁・発行日

vol.9, pp.2022-0036, 2023 (Released:2023-04-03)

参考文献数

32

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Computational protein folding has attracted considerable interest over the years, including molecular simulations and artificial intelligence assisted methods. On the other hand, research and development of quantum computer hardware and software have been thriving recently. In this paper, we report a case study of peptide (PSVKMA) folding based on a two-dimensional lattice model, by using both the blueqat quantum simulator (called AutoQML) and the IonQ quantum device. As a result, it was found that the actual device was still susceptible to noises.

著者

Yasuyo HATANO Shigeyoshi YAMAMOTO

出版者

Society of Computer Chemistry, Japan

雑誌

Journal of Computer Chemistry, Japan -International Edition (ISSN:2189048X)

巻号頁・発行日

vol.2, pp.2016-0003, 2016 (Released:2016-09-03)

参考文献数

31

被引用文献数

1

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A Fortran program is given for calculating wave functions of the molecular hydrogen ion, expanded in terms of single-center Laguerre-type orbitals. Using this program, the radial quantum number has been extended to 203, and accuracy has been attained in energy of the order of 10−6 a.u. The electron-nucleus Coulomb integrals are evaluated numerically by applying Gaussian quadratures.

著者

Umpei NAGASHIMA Junko KAMBE Toru YAGI Tomoo AOYAMA

出版者

Society of Computer Chemistry, Japan

雑誌

Journal of Computer Chemistry, Japan -International Edition (ISSN:2189048X)

巻号頁・発行日

vol.2, pp.2015-0054, 2016 (Released:2016-09-03)

参考文献数

10

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An imaging tool is proposed to research marine environment in science teaching. It is for usage of digital cameras in housing underwater. Analyzed format is JPEG, in which RGB intensity is digitized in 8 bits. The intensity relates wavelength dependence in the bandwidth of RGB. We extract information from the dependence, and investigate absorption, scattering, and reflection in the water. Ratio index for wavelength dependence is discussed, which is easy for students to understand. Next, using the idea of the index, Ratio-RGB image is defined and discussed. The image is introduced for visualizing suspended solids in the sea. The environment in the sea is displayed using the Ratio-RGB images. Turbulence of scattering light layers, distribution of fishes, and small marine biology are detected clearly. The approach enables understanding of conditions in the sea visually.

著者

Hiroshi SAKIYAMA

出版者

Society of Computer Chemistry, Japan

雑誌

Journal of Computer Chemistry, Japan -International Edition (ISSN:2189048X)

巻号頁・発行日

vol.2, pp.2016-0001, 2016 (Released:2016-08-31)

参考文献数

13

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MagSaki(Tetra) software was developed for the purpose of analyzing the magnetic susceptibility data of tetranuclear octahedral high-spin cobalt(II) complexes. The software enables the analyses six types of tetranuclear cobalt(II) structures, including cubane and defect dicubane structures, to obtain magnetic parameters: the interaction parameters, J, J’, J”, and J”’, the spin-orbit coupling parameter, λ, the orbital reduction factor, κ, and the axial splitting parameter, Δ.