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AI powered, automated discovery of polymer membranes for carbon capture

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npj Computational Materials 2023年第1期9卷 966-976页

作者： Ronaldo Giro Hsianghan Hsu Akihiro Kishimoto Toshiyuki Hama Rodrigo F.Neumann Binquan Luan Seiji takeda Lisa Hamada Mathias B.Steiner IBM Research Av.República do Chile330CEP 20031-170 Rio de JaneiroRJBrazil IBM Research 7-7Shin-KawasakiSaiwai-KuKawasakiKanagawa 212-0032Japan IBM Research 1101 Kitchawan Road PO Box 218Yorktown HeightsNY 10598-0218USA

The generation of molecules with artificial intelligence(AI)or,more specifically,machine learning(ML),is poised to revolutionize materials *** applications range from development of potent drugs to efficient carbon capture and separation ***,existing computational discovery frameworks for polymer membranes lack automated training data creation,generative design,and physical performance validation at meso-scale where complex properties of amorphous materials *** methodological gaps are less relevant to the ML design of individual molecules such as the monomers which constitute the building blocks of ***,we report automated discovery of complex materials through inverse molecular design which is informed by meso-scale target features and process *** have explored the multi-scale discovery regime by computationally generating and validating hundreds of polymer candidates designed for application in post-combustion carbon dioxide ***,we have validated each discovery step,from training dataset creation,via graph-based generative design of optimized monomer units,to molecular dynamics simulation of gas permeation through the polymer *** the latter,we have devised a representative elementary volume(REV)enabling permeability simulations at about 1000×the volume of an individual,ML-generated monomer,obtaining quantitative *** discovery-to-validation time per polymer candidate is on the order of 100 h using one CPU and one GPU,offering a computational screening alternative prior to lab validation.

关键词： monomer latter elementary

A case of EGFR mutation-positive lung adenocarcinoma in which the T790M allele fraction was increased by repeated EGFR-TKI treatment

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Cancer Communications 2019年第1期39卷 593-597页

作者： Hideharu Kimura Yoshiaki Amino Hayato Koba Yuichi Tambo noriyuki Ohkura Johsuke Hara Takashi Sone Kazuo Kasahara Department of Respiratory Medicine Kanazawa University HospitalTakara-machi 13-1KanazawaIshikawa 920-8641Japan Regional Respiratory Symptomatology Kanazawa University Graduate School of Medical ScienceKanazawaIshikawa 920-8641Japan Respiratory Medicine Institute of MedicalPharmaceutical and Health SciencesKanazawa University Faculty of MedicineKanazawaIshikawa 920-8641Japan

Dear editor,The current treatment strategy for advanced non-small cell lung cancer(NSCLC)patients harboring epider-mal growth factor receptor(EGFR)mutations involves EGFR-tyrosine kinase inhibitors(EGFR-TKIs).Several reports on EGFR-TKI resistance have shown that the T790M mutation within the EGFR gene is present in approximately half of the patients who develop resist-ance to a first-or second-generation EGFR-TKI[1,2].In Japan,osimertinib monotherapy is the standard therapy for patients harboring the EGFR T790M mutation arising after the development of resistance to a first-or second-generation EGFR-TKI[3,4].Herein,we report the case of a patient who underwent four tumor biopsies over the treatment *** no detection of this mutation after developing resistance to the first-line EGFR-TKI,in the fourth biopsy specimen,which was collected after progression following EGFR-TKI re-challenge,EGFR T790M mutation was detected using the cobas®EGFR mutation test(Roche Molecular Systems,Pleasanton,CA,USA).Additionally,we analyzed the T790M allele frequency(AF)in longitudinal biopsy samples obtained at four different time points using droplet digital PCR(ddPCR)(PrimePCR™,Bio-Rad Laboratories,Inc.,Her-cules,CA,USA).We discuss the clinical usefulness of longitudinal assessment of the EGFR T790M AF,espe-cially for deciding the appropriate treatment(e.g.,osi-mertinib)in patients with EGFR mutations.

关键词： TKI treatment Roche

Understanding of the activity difference between nanogold and bulk gold by relativistic effects

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Journal of Energy Chemistry 2015年第4期24卷 485-489页

作者： Keju Sun Masanori Kohyama Shingo Tanaka Seiji takeda The Institute of Scientific and Industrial Research Osaka University Research Institute for Ubiquitous Energy Devices National Institute of Advanced Industrial Science and Technology (AIST)

It is a challenge to thoroughly understand the astonishing difference in catalytic activity between nanogold and bulk gold for some oxidation reactions. In this work,the Au–O interactions in various surroundings were investigated by DFT calculations and compared with the Ag–O interactions. We have found the three ***,only Au–O bond can be significantly strengthened by the linear O–Au–O structure. Second,the Au–O bond is always stronger than the Ag–O bond when the bonds are embedded in common surroundings. Third,the Au–O bond becomes weaker than the Ag–O bond when the number of neighboring Au atoms becomes large,because the Au–O interactions are suppressed by the presence of neighboring gold atoms. The origin of these three points can be attributed to wider spatial extension of d orbitals of gold,induced by strong relativistic effects. The strong relativistic effects make nanogold with smaller coordinate numbers highly active due to the ease in forming strong Au–O bonds,especially for the O–Au–O bond,whereas gold atoms in bulk with larger coordination numbers chemically inert due to the strong suppression by neighboring gold atoms destabilizing the O–Au–O bond.

关键词： Nanogold Au–O interactions Relativistic effects DFT calculations

Analysis of CO<sub>2</sub>Pressure Swing Adsorption Simulation by Considering the Transport Phenomena in the Adsorber

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Journal of Materials Science and Chemical Engineering 2021年第3期9卷 39-54页

作者： Takehiro Esaki Hideaki Kuronuma noriyuki Kobayashi Department of Chemical Engineering Faculty of Engineering Fukuoka University Fukuoka Japan Chemical systems engineering Graduate School of Engineering Nagoya University Aichi Japan

This study focused on CO2 separation technology with adsorption. This paper describes the analysis carried out by a CO2 pressure swing adsorption simulation to scale up the absorber. An unsteady one-dimensional balance model was constructed by considering the material, energy, and momentum. In the CO2 breakthrough test, the beginning time and CO2 concentration at outlet of CO2 breakthrough in the calculation were almost equivalent to that of experiment results. The correlation consistency of the calculation results with the analysis model and the experimental results obtained by a bench scale experiment was evaluated. The transport phenomena in the adsorber were investigated at the adsorption, rinse, and desorption steps according to the calculation results. The starting time of CO2 breakthrough obtained by the analysis is equal to that obtained by the adsorption breakthrough experiment. This confirms that the CO2 adsorption, and the temperature and velocity distribution in the adsorber, change as a function of the adsorption, rinse, and desorption steps, respectively. Additionally, the CO2 concentration of the captured gas and the amount of CO2 quantity were 93.4% per day and 2.9 ton/day, respectively. These values are equal to those obtained by the bench scale experiment.

关键词： Carbon Dioxide Separation Pressure Swing Adsorption Numerical Analysis

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Health 2017年第4期9卷 657-668页

作者： Yuko takeda Mitsumi Ono Hideyuki Kanda Sachiko Hara Keiko takeda Department of Community Health and Gerontological Nursing Faculty of Medicine Shimane University Izumo Japan Department of Environmental Medicine and Public Health Faculty of Medicine Shimane University Izumo Japan Department of Nursing Faculty of Health and Welfare Kawasaki University of Medical Welfare Okayama Japan

The elderly people are prone to be affected by quality of life (QOL) by nocturia becoming the multiple times. A purpose of this study was to determine it about a factor associated with the night urination. This survey was conducted in 2015 as a cross-sectional study. Anonymous, self-administered questionnaires were used to prevent individuals from being identified. The analysis subjects were 699 elderly people with the nocturia which belonged to club of the aged 65 years or older. Those with nocturia were placed in the Nocturia-1 group if they reported experiencing nocturia once per night or in the Nocturia- ≥ 2 group if they reported experiencing nocturia two or more times per night. We analyzed the relationships between the characteristics, lower urinary tract symptoms, and opportunities to go outdoors in the Nocturia-1 and Nocturia- ≥ 2 groups based on sex using the χ2 test. In addition, to investigate the factors that influence the change from nocturia once per night to two or more times per night, we performed logistic regression analysis using the χ2 test on the characteristics and lower urinary tract symptoms that showed significant differences separately for men and women. Among the men, factors with a significant positive relation-ship were age, diabetes mellitus, lower back pain, daytime frequency, and urinary urgency. Among the women, factors with a significant positive relationship were age, requiring support 1-requiring long-term care 2, urinary urgency, and feeling of incomplete emptying. It was suggested that the life of elderly people improved by nocturia not increasing.

关键词： Elderly Nocturia Quality of Life

Identification of the interactive region by the homology of the sequence spectrum

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Journal of Biomedical Science and Engineering 2010年第9期3卷 868-883页

作者： Masatoshi Nakahara Masaharu takeda 不详

The base sequence in genome was governed by some fundamental principles such as reverse-complement symmetry, multiple fractality and so on, and the analytical method of the genome structure, the “Sequence Spectrum Method (SSM)”, based on the structural features of genomic DNA faithfully visualized these principles. This paper reported that the sequence spectrum in SSM closely reflected the biological phenomena of protein and DNA, and SSM could identify the interactive region of protein-protein and DNA-protein uniformly. In order to investigate the effectiveness of SSM we analyzed the several protein-protein and DNA-protein interaction published primarily in the genome of Saccharomyces cerevisiae. The method proposed here was based on the homology of sequence spectrum, and it advantageously and surprisingly used only base sequence of genome and did not require any other information, even information about the amino-acid sequence of protein. Eventually it was concluded that the fundamental principles in genome governed not only the static base sequence but also the dynamic function of protein and DNA.

关键词： Spectrum of Genome Base Sequence Homology of Sequence Spectrum Interactive Region Reverse-Complement Symmetry Multiple Fractality Analytical Method Of Genome

Evaluation of Carbon Dioxide Absorption Characteristics Lithium Ortho-Silicate in Chemical Heat Storage

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Journal of Materials Science and Chemical Engineering 2017年第4期5卷 56-63页

作者： Takehiro Esaki Daichi Iwase noriyuki Kobayashi Department of Chemical Engineering Nagoya University Nagoya Japan

We report the development of technology that may contribute to a reduction in greenhouse gas emissions and improve the energy efficiency of the CO2 capture process. Lithium ortho-silicate is a suitable solid sorbent for capturing CO2. This reversible chemical reaction is also applicable to chemical heat storage. The absorption reaction characteristics of lithium ortho-silicate were studied by a thermogravimetric method and a volumetric method that demonstrated the influence of heat and mass transfer limitations in a packed bed designed to be as small as possible. We developed a method for measuring the absorption reaction characteristics in the experiments. In the experiments, a constant conversion fraction of 60% was observed. The reaction system was stable to repetition. The CO2 absorption rate depends on the CO2 pressure and reactor temperature. The absorption rate was determined at several reactor temperatures when the conversion fraction was 0.3. In this study, the maximum absorption rate was obtained at 670oC. It was demonstrated that lithium ortho-silicate is suitable for use in a chemical heat storage system.

关键词： CO2 Capture Chemical Heat Storage Lithium Ortho-Silicate Absorption Rate

Characterization of the sequence spectrum of DNA based on the appearance frequency of the nucleotide sequences of the genome——A new method for analysis of genome structure

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Journal of Biomedical Science and Engineering 2010年第4期3卷 340-350页

作者： Masatoshi Nakahara Masaharu takeda 不详

The nucleotide (base) sequence of the genome might reflect biological information beyond the coding sequences. The appearance frequencies of successive base sequences (key sequences) were calculated for entire genomes. Based on the appearance frequency of the key sequences of the genome, any DNA sequences on the genome could be expressed as a sequence spectrum with the adjoining base sequences, which could be used to study the corresponding biological phenomena. In this paper, we used 64 successive three- base sequences (triplets) as the key sequences, and determined and compared the spectra of specific genes to the chromosome, or specific genes to tRNA genes in Saccharomyces cerevisiae, Schizosaccharomyces pombe and Escherichia coli. Based on these analyses, a gene and its corresponding position on the chromosome showed highly similar spectra with the same fold enlargement (approximately 400-fold) in the S. cerevisiae, S. pombe and E. coli genomes. In addition, the homologous structure of genes that encode proteins was also observed with appropriate tRNA gene(s) in the genome. This analytical method might faithfully reflect the encoded biological information, that is, the conservation of the base sequences was to make sense the conservation of the translated amino acids sequence in the coding region, and might be universally applicable to other genomes, even those that consisted of multiple chromosomes.

关键词： Appearance Frequency of Triplet in Genome Base Sequence Self-Similarity Analytical Method of Genome Structure

Effects of long-term androgen replacement therapy on the physical and mental statuses of aging males with late-onset hypogonadism： a multicenter, randomized controlled trial in Japan （EARTH Study）

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Asian Journal of Andrology 2016年第1期18卷 25-34页

作者： Hiroyuki Konaka Kazuhiro Sugimoto Hideki Orikasa Teruaki Iwamoto Toshinari Takamura Yoshiyu takeda Kazuyoshi Shigehara Masashi Iijima Eitetsu Koh Mikio Namiki Department of Integrative Cancer Therapy and Urology Kanazawa University Graduate School of Medical Science Kanazawa Ishikawa Japan Division of Biostatistics and Clinical Epidemiology University of Toyama School of Medicine Toyama Toyama Japan Division of Male Infertility Center for Infertility and IVF International University of Health and Welfare Nasushiobara Tochigi Japan Department of Disease Control and Homeostasis Kanazawa University Graduate Schoofof Medical Science Kanazawa Ishikawa Japan Departrnent of Internal Medicine. Division of Endocrinology and Hypertension Kanazawa University Graduate School of Medical Science Kanazawa Ishikawa Japan.

Androgen replacement therapy （ART） efficacy on late-onset hypogonadism （LOH） has been widely investigated in Western countries; however, it remains controversial whether ART can improve health and prolong active lifestyles. We prospectively assessed long-term ART effects on the physical and mental statuses of aging men with LOH in Japan. The primary endpoint was health-related quality of life assessed by questionnaires. Secondary endpoints included glycemic control, lipid parameters, blood pressure, waist circumference, body composition, muscular strength, International Prostate Symptom Scores （IPSS）, International Index of Erectile Function-5 （IIEF-5） scores, and serum prostate-specific antigen levels. Of the 1637 eligible volunteers, 334 patients 〉 40 years with LOH were randomly assigned to either the ART （n = 169） or control groups （n = 165）. Fifty-two weeks after the initial treatment, ART significantly affected the role physical subdomain of the short form-36 health survey （SF-36） scale （P= 0.0318）. ART was also associated with significant decreases in waist circumstance （P = 0.002） and serum triglyceride （TG）（P = 0.013） and with significant increases in whole-body and leg muscle mass volumes （P= 0.071 and 0.0108, respectively）, serum hemoglobin （P 〈 0.001）, IPSS voiding subscore （P = 0.0418）, and the second question on I IEF-5 （P = 0.0049）. There was no significant difference between the groups in terms of severe adverse events. In conclusion, in patients with LOH, long-term ART exerted beneficial effects on Role Physical subdomain of the SF-36 scale, serum TG, waist circumstance, muscle mass volume, voiding subscore of IPSS, and the second question of IIEF-5. We hope our study will contribute to the future development of this area.

关键词： androgen replacement therapy health-related quality of life late-onset hypogonadism randomized controlled trial testosterone