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Science China Chemistry 2009年第9期52卷 1427-1433页

作者： morikawa yoshitada NAKAMURA Junji The Institute of Scientific and Industrial Research (ISIR) Osaka University Research Institute for Computational Sciences (RICS) National Institute of Advanced Industrial Science and Technology (AIST) Institute of Materials Science University of Tsukuba

First principles density functional theory calculations have been performed for the chemisorption of formate adsorption on some metal surfaces. For the most stable adsorption site of short-bridge, the calculated formate adsorption energy follows the order of Au(110) < Ag(110) < Cu(110) < Pd(110) < Pt(110) < Ni(110) < Rh(110) < Fe(100) < Mo(100), and a clear linear correlation exists between the adsorption energy and the corresponding heat of formation of metal oxides. Moreover, it has been found that the formate adsorption energy for the transition metals can be correlated well with its d-band center (εd), and the IB Group metals can be described by the coupling matrix element square (Vad2).

关键词： formate metal DFT-GGA slab model adsorption energy d-band center

甲酸根吸附热与其电子性质之间的关联：第一性密度泛函理论研究

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中国科学（B辑） 2009年第9期39卷 993-993页

作者：玛宏罹王贵昌 morikawa yoshitada NAKAMURA Junji 南开大学化学学院与理论计算化学中心天津300071 The Institute of Scientific and Industrial Research (ISIR) Osaka University 8-1 Mihogaoka Osaka 567-0047 Japan Research Institute for Computational Sciences (RICS) National Institute of Advanced Industrial Science and Technology (AIST) Tsukuba Central 2 1-1-1 Umezono Tsukuba Ibaraki 305-8568 Japan Institute of Materials Science University of Tsukuba Tennoudai 1-1-1Tsukuba Ibaraki 305-8573 Japan

采用第一性密度泛函理论（DFT-GGA）研究了甲酸根（HCOO）在一系列金属表面的吸附．研究表明，HCOO的最稳定吸附位置是短桥位，吸附热顺序为Au（110）〈Ag（110）〈Cu（110）〈Pd（110）〈Pt（110）〈Ni（110）〈Rh（110）〈Fe（100）... 详细信息

采用第一性密度泛函理论（DFT-GGA）研究了甲酸根（HCOO）在一系列金属表面的吸附．研究表明，HCOO的最稳定吸附位置是短桥位，吸附热顺序为Au（110）〈Ag（110）〈Cu（110）〈Pd（110）〈Pt（110）〈Ni（110）〈Rh（110）〈Fe（100）〈Mo（100）．HCOO吸附热可以很好地与相应的金属氧化物生成热关联．另外还发现，过渡金属的吸附热与金属的小带中心有很好地关联，第1B金属吸附热可以用耦合矩阵平方来解释．

关键词：甲酸根金属 DFT-GGA平板模型吸附热 d带中心

HCOO在Cu(110)、Ag(110)和Au(110)表面的吸附(英文)

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物理化学学报 2009年第7期25卷 1352-1356页

作者：庞先勇邢斌王贵昌 yoshitada morikawa JUNJI Nakamura 太原理工大学化学化工学院太原030024 南开大学化学学院理论与计算化学中心天津300071 Institute of Scientific and Industrial Research(ISIR) Osaka University8-1 MihogaokaOsaka 567-0047Japan Institute of Materials Science University of TsukubaTennoudai 1-1-1TsukubaIbaraki 305-8573Japan

采用密度泛函理论(DFT)以及广义梯度近似方法(GGA)计算了甲酸根(HCOO)在Cu(110)、Ag(110)和Au(110)表面的吸附.计算结果表明,短桥位是最稳定的吸附位置,计算的几何参数与以前的实验和计算结果吻合.吸附热顺序为Cu(110)(-116kJ·mol-1)>A... 详细信息

采用密度泛函理论(DFT)以及广义梯度近似方法(GGA)计算了甲酸根(HCOO)在Cu(110)、Ag(110)和Au(110)表面的吸附.计算结果表明,短桥位是最稳定的吸附位置,计算的几何参数与以前的实验和计算结果吻合.吸附热顺序为Cu(110)(-116kJ·mol-1)>Ag(110)(-57kJ·mol-1)>Au(110)(-27kJ·mol-1),与实验上甲酸根的分解温度相一致.电子态密度分析表明,吸附热顺序可以用吸附分子与金属d-带之间的Pauli排斥来关联,即排斥作用越大,吸附越弱.另外还从计算的吸附热数据以及实验上HCOO的分解温度估算了反应CO2+1/2H2→HCOO的活化能,其大小顺序为Au(110)>Ag(110)>Cu(110).

关键词：化学吸附甲酸根 Cu(110) Ag(110) Au(110) DFT-GGA-slab

Efficacy of live attenuated vaccines after two doses of intravenous immunoglobulin for Kawasaki disease

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World Journal of Pediatrics 2022年第10期18卷 706-709页

作者： Yoshihiko morikawa Hiroshi Sakakibara Masaru Miura Clinical Research Support Center Tokyo Metropolitan Children’s Medical Center2-8-29 MusashidaiFuchuTokyo183-8561Japan Department of General Pediatrics Tokyo Metropolitan Children’s Medical CenterTokyoJapan Department of Cardiology Tokyo Metropolitan Children’s Medical CenterTokyoJapan

Kawasaki disease(KD)is a vasculitis of unknown etiology occurring predominantly in children under five years old[1].Coronary artery aneurysm,its most serious complica-tion,occurs in about 25%of untreated patients[2].High-dose intravenous immunoglobulin(IVIG)2 g/kg is used to prevent coronary artery aneurysms[1,3,4],but about 20%of patients are nonresponsive and require a second dose for a total of 4 g/kg.The appropriate timing of live attenuated vaccine(LAV)administration in such cases is unclear.

关键词： doses attenuated intravenous

RadonPy:automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics

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npj Computational Materials 2022年第1期8卷 2155-2169页

作者： Yoshihiro Hayashi Junichiro Shiomi Junko morikawa Ryo Yoshida The Institute of Statistical Mathematics(ISM) Research Organization of Information and Systems10-3 Midori-choTachikawaTokyo190-8562Japan Department of Mechanical Engineering The University of Tokyo7-3-1 HongoBunkyoTokyo113-8656Japan Institute of Engineering Innovation The University of Tokyo2-11 YayoiBunkyo-kuTokyo113-0032Japan Department of Materials Science and Engineering School of Materials and Chemical TechnologyTokyo Institute of Technology2-12-1 OokayamaMeguro-kuTokyo152-8552Japan Research and Services Division of Materials Data and Integrated System(MaDIS) National Institute for Materials Science(NIMS)1-2-1 SengenTsukubaIbaraki305-0047Japan Department of Statistical Science School of Multidisciplinary ScienceThe Graduate University of Advanced Studies(SOKENDAI)10-3 Midori-choTachikawaTokyo190-8562Japan

The spread of data-driven materials research has increased the need for systematically designed materials property databases.However,the development of polymer databases has lagged far behind other material systems.We present RadonPy,an open-source library that can automate the complete process of all-atom classical molecular dynamics(MD)simulations applicable to a wide variety of polymeric materials.Herein,15 different properties were calculated for more than 1000 amorphous polymers.The MD-calculated properties were systematically compared with experimental data to validate the calculation conditions;the bias and variance in the MD-calculated properties were successfully calibrated by a machine learning technique.During the high-throughput data production,we identified eight amorphous polymers with extremely high thermal conductivity(>0.4 W∙m^(–1)∙K^(–1))and their underlying mechanisms.Similar to the advancement of materials informatics since the advent of computational property databases for inorganic crystals,database construction using RadonPy will promote the development of polymer informatics.

关键词： property calculation dynamics

Deformable Textile‑Structured Triboelectric Nanogenerator Knitted with Multifunctional Sensing Fibers for Biomechanical Energy Harvesting

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Advanced Fiber Materials 2022年第6期4卷 1486-1499页

作者： Li Dong Mingxu Wang Jiajia Wu Chunhong Zhu Jian Shi Hideaki morikawa Graduate School of Medicine Science and TechnologyShinshu University3‑15‑1 TokidaUedaNagano 386‑8567Japan Institute for Fiber Engineering(IFES) Interdisciplinary Cluster for Cutting Edge Research(ICCER)Shinshu University3‑15‑1 TokidaUedaNagano 386‑8567Japan Faculty of Textile Science and Technology Shinshu University3‑15‑1 TokidaUedaNagano 386‑8567Japan Faculty of Systems Science and Technology Akita Prefectural University84‑4 Aza Ebinokuchi TsuchiyaYurihonjoAkita 015‑0055Japan

Fibers and textiles that harvest mechanical energy via the triboelectric effect are promising candidates as power supplies for wearable electronics.However,triboelectric fibers and textiles are often hindered by problems such as complex fabrication processes,limited length,performances below the state-of-the-art of 2D planar configurations,etc.Here,we demonstrated a scalable fabrication of core-sheath-structured elastomer triboelectric fibers that combine silicone hollow tubes with gelelectrodes.Gel-electrodes were fabricated via a facile freeze–thawing process of blending polyvinyl alcohol(PVA),gelatin,glycerin,poly(3,4-ethylene dioxythiophene):poly(styrene sulfonate)(PEDOT:PSS),and sodium chloride(NaCl).Such fibers can also be knitted into deformable triboelectric nanogenerator textiles with high electrical outputs up to 106 V and 0.8μA,which could work as reliable power supplies for small electronics.Moreover,we demonstrated fabric materials recognition,Morse code communication,and human-motion-recognition capabilities,making such triboelectric fiber platform an exciting avenue for multifunctional wearable systems and human–machine interaction.

关键词： Triboelectric fiber Deformable triboelectric nanogenerator textile Multifunctional sensing Wearable electronics

Discrete Exterior Calculus of Proteins and Their Cohomology

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Open Journal of Discrete Mathematics 2022年第3期12卷 47-63页

作者： Naoto morikawa Genocript Zama Japan

This paper proposes a novel application of cohomology to protein structure analysis. Since proteins interact each other by forming transient protein complexes, their shape (e.g., shape complementarity) plays an important role in their functions. In our mathematical toy models, proteins are represented as a loop of triangles (2D model) or tetrahedra (3D model), where their interactions are defined as fusion of loops. The purpose of this paper is to describe the conditions for loop fusion using the language of cohomology. In particular, this paper uses cohomology to describe the conditions for “allosteric regulation”, which has been attracted attention in safer drug discovery. I hope that this paper will provide a new perspective on the mechanism of allosteric regulation. Advantages of the model include its topological nature. That is, we can deform the shape of loops by deforming the shape of triangles (or tetrahedra) as long as their folded structures are preserved. Another advantage is the simplicity of the “allosteric regulation” mechanism of the model. Furthermore, the effect of the “post-translational modification” can be understood as a resolution of singularities of a flow of triangles (or tetrahedra). No prior knowledge of either protein science, exterior calculus, or cohomology theory is required. The author hopes that this paper will facilitate the interaction between mathematics and protein science.

关键词： Discrete Differential Geometry Protein Structure Analysis Cohomology Class Exterior Derivative Allosteric Regulation

A Novel Design Method for Protein-Like Molecules from the Perspective of Sheaf Theory

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Open Journal of Discrete Mathematics 2023年第3期13卷 63-85页

作者： Naoto morikawa Genocript Zama Japan

Proteins perform a variety of functions in living organisms and their functions are largely determined by their shape. In this paper, we propose a novel mathematical method for designing protein-like molecules of a given shape. In the mathematical model, molecules are represented as loops of n-simplices (2-simplices are triangles and 3-simplices are tetrahedra). We design a new molecule of a given shape by patching together a set of smaller molecules that cover the shape. The covering set of small molecules is defined using a binary relation between sets of molecules. A new molecule is then obtained as a sum of the smaller molecules, where addition of molecules is defined using transformations acting on a set of (n + 1)-dimensional cones. Due to page limitations, only the two-dimensional case (i.e., loops of triangles) is considered. No prior knowledge of Sheaf Theory, Category Theory, or Protein Science is required. The author hopes that this paper will encourage further collaboration between Mathematics and Protein Science.

关键词： Discrete Differential Geometry Protein Design Sheaf Theory Protein Structure

Intracellular and extracellular TGF-β signaling in cancer： some recent topics

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Frontiers of Medicine 2018年第4期12卷 387-411页

作者： Kohei Miyazono Yoko Katsuno Daizo Koinuma Shogo Ehata Masato morikawa Department of Molecular Pathology Graduate School of Medicine The University of Tokyo Bunkyo-ku Tokyo 113-0033 Japan

Transforming growth factor （TGF）-β regulates a wide variety of cellular responses, including cell growth arrest, apoptosis, cell differentiation, motility, invasion, extracellular matrix production, tissue fibrosis, angiogenesis, and immune function. Although tumor-suppressive roles of TGF-β have been extensively studied and well-characterized in many cancers, especially at early stages, accumulating evidence has revealed the critical roles of TGF-β as a pro-tumorigenic factor in various types of cancer. This review will focus on recent findings regarding epithelial-mesenchymal transition （EMT） induced by TGF-β, in relation to crosstalk with some other signaling pathways, and the roles of TGF-[~ in lung and pancreatic cancers, in which TGF-β has been shown to be involved in cancer progression. Recent findings also strongly suggested that targeting TGF-β signaling using specific inhibitors may be useful for the treatment of some cancers. TGF-β plays a pivotal role in the differentiation and function of regulatory T cells （Tregs）. TGF-β is produced as latent high molecular weight complexes, and the latent TGF-β complex expressed on the surface of Tregs contains glycoprotein A repetitions predominant （GARP, also known as leucine-rich repeat containing 32 or LRRC32）. Inhibition of the TGF-β activities through regulation of the latent TGF-β complex activation will be discussed.

关键词： TGF-β EMT lung cancer pancreatic cancer latent form immune function GARP

Catalytic Conversion of Methanol by Oxidative Dehydrogenation

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Journal of Natural Gas Chemistry 2007年第1期16卷 1-5页

作者： Toshihito Ohtake Tohru Mori Yutaka morikawa Department of Electronic Chemistry Interdisciplinary Graduate School of Science and EngineeringTokyo Institute of Technology4259 NagatsutaMidori-kuYokohama 226-8502 Japan

This study investigates the effects of addition of oxygen on the oxidative dehydrogenation （ODH） of methanol when a fluorotetrasilicic mica ion-exchanged with palladium （Pd2^＋-TSM） was used as the catalyst. The reaction proceeded at a very low temperature in the presence of oxygen, and HCOOCH3 was obtained at high selectivity. By calculating the equilibrium conversion, it has been shown that substantial ODH took place for HCOOCH3 production. Consequently, this reaction would make dehydrogenation the dominant reaction at equilibrium. Not all the H dissociated from CH3OH was converted to H20 by oxidation. It has been shown that the H2O was not produced from oxidative dehydrogenation by the direct reaction of CH3OH and O2 when an attempt was made to carry out oxidative dehydrogenation using an isotope oxygen trace method in the gas phase. Therefore, when CHaOH was converted to CO2 and dehydrogenated to HCOOCH3, the C-O bonds were not dissociated.

关键词： C1 chemistry conversion methanol oxidative dehydrogenation catalysis