Open-architecture Implementation of Fragment Molecular Orbital Method for Peta-scale Computing

We present our perspective and goals on highperformance computing for nanoscience in accordance with the global trend toward "peta-scale computing." After reviewing our results obtained through the grid-enabled version of the fragment molecular orbital method (FMO) on the grid testbed by the Japanese Grid Project, National Research Grid Initiative (NAREGI), we show that FMO is one of the best candidates for peta-scale applications by predicting its effective performance in peta-scale computers. Finally, we introduce our new project constructing a peta-scale application in an open-architecture implementation of FMO in order to realize both goals of highperformance in peta-scale computers and extendibility to multiphysics simulations.Comment: 6 pages, 9 figures, proceedings of the 2nd IEEE/ACM international workshop on high performance computing for nano-science and technology (HPCNano06

Multi-physics Extension of OpenFMO Framework

OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the subsequent development planning corresponding to MPS is presented. It is discussed which should be selected as a scientific software, lightweight and reconfigurable form or large and self-contained form.Comment: 4 pages with 11 figure files, to appear in the Proceedings of ICCMSE 200

Heritability and Environmental Correlation of Phase Angle with Anthropometric Measurements: A Twin Study

Bioelectrical impedance analysis (BIA)-derived phase angle (PhA) is a valuable parameter to assess physical health. However, the genetic and environmental aspects of PhA are not yet well understood. The present study aimed to estimate the heritability of PhA and investigate the relationships between PhA and anthropometric measurements. PhA and skeletal muscle mass index (SMI) were examined using multi-frequency BIA in 168 Japanese twin volunteers (54 males and 114 females; mean age = 61.0 ± 16.5 years). We estimated the narrow-sense heritability of these parameters and the genetic and environmental relationships between them using a genetic twin modeling. For the PhA, 51% (95% confidence interval: 0.33, 0.64) of the variance was explained by additive genetic effects, and 49% (95% confidence interval: 0.36, 0.67) was explained by unique environmental effects. The heritability of PhA was lower than the height, body weight, and body mass index. PhA shared almost no genetic variation with anthropometric measurements and SMI but shared an environmental variation (14%) with SMI. These findings suggest that the genes affecting PhA are different than those affecting anthropometric measurements and SMI. The correlation between PhA and SMI is caused by common environmental factors

Heritability and Environmental Correlation of Phase Angle with Anthropometric Measurements: A Twin Study

Bioelectrical impedance analysis (BIA)-derived phase angle (PhA) is a valuable parameter to assess physical health. However, the genetic and environmental aspects of PhA are not yet well understood. The present study aimed to estimate the heritability of PhA and investigate the relationships between PhA and anthropometric measurements. PhA and skeletal muscle mass index (SMI) were examined using multi-frequency BIA in 168 Japanese twin volunteers (54 males and 114 females; mean age = 61.0 ± 16.5 years). We estimated the narrow-sense heritability of these parameters and the genetic and environmental relationships between them using a genetic twin modeling. For the PhA, 51% (95% confidence interval: 0.33, 0.64) of the variance was explained by additive genetic effects, and 49% (95% confidence interval: 0.36, 0.67) was explained by unique environmental effects. The heritability of PhA was lower than the height, body weight, and body mass index. PhA shared almost no genetic variation with anthropometric measurements and SMI but shared an environmental variation (14%) with SMI. These findings suggest that the genes affecting PhA are different than those affecting anthropometric measurements and SMI. The correlation between PhA and SMI is caused by common environmental factors

Biomarkers Predictive of Distant Disease-free Survival Derived from Diffusion-weighted Imaging of Breast Cancer

Purpose: To investigate whether intravoxel incoherent motion (IVIM) and/or non-Gaussian diffusion parameters are associated with distant disease-free survival (DDFS) in patients with invasive breast cancer. Methods: From May 2013 to March 2015, 101 patients (mean age 60.0, range 28-88) with invasive breast cancer were evaluated prospectively. IVIM parameters (flowing blood volume fraction [ɪᴠɪᴍ] and pseudodiffusion coefficient [D*]) and non-Gaussian diffusion parameters (theoretical apparent diffusion coefficient [ADC] at a b value of 0 s/mm² [ADC₀] and kurtosis [K]) were estimated using a diffusion-weighted imaging series of 16 b values up to 2500 s/mm². Shifted ADC values (sADC₂₀₀-₁₅₀₀) and standard ADC values (ADC₀-₈₀₀) were also calculated. The Kaplan-Meier method was used to generate survival analyses for DDFS, which were compared using the log-rank test. Univariable Cox proportional hazards models were used to assess any associations between each parameter and distant metastasis-free survival. Results: The median observation period was 80 months (range, 35-92 months). Among the 101 patients, 12 (11.9%) developed distant metastasis, with a median time to metastasis of 79 months (range, 10-92 months). Kaplan-Meier analysis showed that DDFS was significantly shorter in patients with K > 0.98 than in those with K ≤ 0.98 ( = 0.04). Cox regression analysis showed a marginal statistical association between K and distant metastasis-free survival ( = 0.05). Conclusion: Non-Gaussian diffusion may be associated with prognosis in invasive breast cancer. A higher K may be a marker to help identify patients at an elevated risk of distant metastasis, which could guide subsequent treatment

Characterization of the MASCOT landing area by Hayabusa2

Context. After landing on C-type asteroid Ryugu, MASCOT imaged brightly colored, submillimeter-sized inclusions in a small rock. Hayabusa2 successfully returned a sample of small particles from the surface of Ryugu, but none of these appear to harbor such inclusions. The samples are considered representative of Ryugu. Aims. To understand the apparent discrepancy between MASCOT observations and Ryugu samples, we assess whether the MASCOT landing site, and the rock by implication, is perhaps atypical for Ryugu. Methods. We analyzed observations of the MASCOT landing area acquired by three instruments on board Hayabusa2: a camera (ONC), a near-infrared spectrometer (NIRS3), and a thermal infrared imager. We compared the landing area properties thus retrieved with those of the average Ryugu surface. Results. We selected several areas and landforms in the landing area for analysis: a small crater, a collection of smooth rocks, and the landing site itself. The crater is relatively blue and the rocks are relatively red. The spectral and thermophysical properties of the landing site are very close to those of the average Ryugu surface. The spectral properties of the MASCOT rock are probably close to average, but its thermal inertia may be somewhat higher. Conclusions. The MASCOT rock can also be considered representative of Ryugu. Some of the submillimeter-sized particles in the returned samples stand out because of their atypical spectral properties. Such particles may be present as inclusions in the MASCOT rock

The geomorphology, color, and thermal properties of Ryugu: Implications for parent-body processes

The near-Earth carbonaceous asteroid 162173 Ryugu is thought to have been produced from a parent body that contained water ice and organic molecules. The Hayabusa2 spacecraft has obtained global multi-color images of Ryugu. Geomorphological features present include a circum-equatorial ridge, east/west dichotomy, high boulder abundances across the entire surface, and impact craters. Age estimates from the craters indicate a resurfacing age of ≲ 106 years for the top 1-meter layer. Ryugu is among the darkest known bodies in the Solar System. The high abundance and spectral properties of boulders are consistent with moderately dehydrated materials, analogous to thermally metamorphosed meteorites found on Earth. The general uniformity in color across Ryugu’s surface supports partial dehydration due to internal heating of the asteroid’s parent body.Additional co-authors: N Namiki, S Tanaka, Y Iijima, K Yoshioka, M Hayakawa, Y Cho, M Matsuoka, N Hirata, N Hirata, H Miyamoto, D Domingue, M Hirabayashi, T Nakamura, T Hiroi, T Michikami, P Michel, R-L Ballouz, O S Barnouin, C M Ernst, S E Schröder, H Kikuchi, R Hemmi, G Komatsu, T Fukuhara, M Taguchi, T Arai, H Senshu, H Demura, Y Ogawa, Y Shimaki, T Sekiguchi, T G Müller, T Mizuno, H Noda, K Matsumoto, R Yamada, Y Ishihara, H Ikeda, H Araki, K Yamamoto, S Abe, F Yoshida, A Higuchi, S Sasaki, S Oshigami, S Tsuruta, K Asari, S Tazawa, M Shizugami, J Kimura, T Otsubo, H Yabuta, S Hasegawa, M Ishiguro, S Tachibana, E Palmer, R Gaskell, L Le Corre, R Jaumann, K Otto, N Schmitz, P A Abell, M A Barucci, M E Zolensky, F Vilas, F Thuillet, C Sugimoto, N Takaki, Y Suzuki, H Kamiyoshihara, M Okada, K Nagata, M Fujimoto, M Yoshikawa, Y Yamamoto, K Shirai, R Noguchi, N Ogawa, F Terui, S Kikuchi, T Yamaguchi, Y Oki, Y Takao, H Takeuchi, G Ono, Y Mimasu, K Yoshikawa, T Takahashi, Y Takei, A Fujii, C Hirose, S Nakazawa, S Hosoda, O Mori, T Shimada, S Soldini, T Iwata, M Abe, H Yano, R Tsukizaki, M Ozaki, K Nishiyama, T Saiki, S Watanabe, Y Tsud

Correlation between brain functional connectivity and neurocognitive function in patients with left frontal glioma

The association between neurocognitive function (NCF) impairment and brain cortical functional connectivity in glioma patients remains unclear. The correlations between brain oscillatory activity or functional connectivity and NCF measured by the Wechsler Adult Intelligence Scale full-scale intelligence quotient scores (WAIS FSIQ), the Wechsler Memory Scale-revised general memory scores (WMS-R GM), and the Western aphasia battery aphasia quotient scores (WAB AQ) were evaluated in 18 patients with left frontal glioma using resting-state electroencephalography (EEG). Current source density (CSD) and lagged phase synchronization (LPS) were analyzed using exact low-resolution electromagnetic tomography (eLORETA). Although 2 and 2 patients scored in the borderline range of WAIS FSIQ and WMS-R GM, respectively, the mean WAIS FSIQ, WMS-R GM, and WAB AQ values of all patients were within normal limits, and none had aphasia. In the correlation analysis, lower WMS-R GM was associated with a higher LPS value between the right anterior prefrontal cortex and the left superior parietal lobule in the beta1 band (13-20 Hz, R = - 0.802, P = 0.012). These findings suggest that LPS evaluated by scalp EEG is associated with memory function in patients with left frontal glioma and mild NCF disorders