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

Penetration of the Optic Nerve or Chiasm by Anterior Communicating Artery Aneurysms: Three Case Reports

Although large and giant aneurysms can induce visual disturbance by compression of the anterior visual pathway, splitting and penetration of the optic apparatus are extremely rare. The authors describe three patients who underwent clipping surgery for anterior communicating artery aneurysm infiltrating into the optic nerve or chiasm. These findings were suspected on preoperative magnetic resonance imaging and confirmed at surgery. Two aneurysms were ruptured and one unruptured. The authors review the literature and discuss the mechanism of cranial nerve penetration by an aneurysm.ArticleNEURO-OPHTHALMOLOGY. 35(3):128-132 (2011)journal articl

Spontaneous Bilateral Pneumothorax in a Patient with Anorexia Nervosa: The Management of Prolonged Postoperative Air Leakage

A 24-year-old Japanese female with anorexia nervosa presented to our hospital for bilateral pneumothorax, and 12-Fr thoracostomy catheters were inserted into the bilateral pleural cavities. On hospital day 9, a thoracoscopic bullectomy was performed. However, air leakage relapsed on both sides on postoperative day 1. The air leakage on the right side was particularly persistent, and we switched the drainage to a Heimlich valve. Both lungs expanded gradually and the chest tube was removed on postoperative day 19. Passive pleural drainage might be an option for prolonged air leakage after a bullectomy in patients with anorexia nervosa

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

Correlation between fabrication factor and superconducting properties of the Tl-and-Bi-based high-Tc superconductor

Large critical current densities (J(sub c)) were obtained in c axis oriented Tl-1 223/Ag composite tapes fabricated by spraying methods without a vacuum. Transport measurements at 77K under a zero field indicated a J(sub c) of 9 x 10(exp 4) A/sq cm and 7 x 10(exp 3) A/sq cm at 1T for the tapes fabricated by spray pyrolysis. The novel GPM method was also applied for Bi-2212/Ag PIT composite wire, and found to be very effective for improving the distribution of voids, which caused from the melt-solidifying process. The GPM showed a marked effect for obtaining homogeneous long wire. A 1 T class coil was successfully fabricated with monocore wire

Versatile Multilinked Aerial Robot with Tilting Propellers: Design, Modeling, Control and State Estimation for Autonomous Flight and Manipulation

Multilinked aerial robot is one of the state-of-the-art works in aerial robotics, which demonstrates the deformability benefiting both maneuvering and manipulation. However, the performance in outdoor physical world has not yet been evaluated because of the weakness in the controllability and the lack of the state estimation for autonomous flight. Thus we adopt tilting propellers to enhance the controllability. The related design, modeling and control method are developed in this work to enable the stable hovering and deformation. Furthermore, the state estimation which involves the time synchronization between sensors and the multilinked kinematics is also presented in this work to enable the fully autonomous flight in the outdoor environment. Various autonomous outdoor experiments, including the fast maneuvering for interception with target, object grasping for delivery, and blanket manipulation for firefighting are performed to evaluate the feasibility and versatility of the proposed robot platform. To the best of our knowledge, this is the first study for the multilinked aerial robot to achieve the fully autonomous flight and the manipulation task in outdoor environment. We also applied our platform in all challenges of the 2020 Mohammed Bin Zayed International Robotics Competition, and ranked third place in Challenge 1 and sixth place in Challenge 3 internationally, demonstrating the reliable flight performance in the fields

Discovery of soticlestat, a potent and selective inhibitor for cholesterol 24-hydroxylase (CH24H)

Cholesterol 24-hydroxylase (CH24H, CYP46A1), a brain-specific cytochrome P450 (CYP) family enzyme, plays a role in the homeostasis of brain cholesterol by converting cholesterol to 24S-hydroxycholesterol (24HC). Despite a wide range of potential of CH24H as a drug target, no potent and selective inhibitors have been identified. Here, we report on the structure-based drug design (SBDD) of novel 4-arylpyridine derivatives based on the X-ray co-crystal structure of hit derivative 1b. Optimization of 4-arylpyridine derivatives led us to identify 3v ((4-benzyl-4-hydroxypiperidin-1-yl)­(2,4′-bipyridin-3-yl)­methanone, IC50 = 7.4 nM) as a highly potent, selective, and brain-penetrant CH24H inhibitor. Following oral administration to mice, 3v resulted in a dose-dependent reduction of 24HC levels in the brain (1, 3, and 10 mg/kg). Compound 3v (soticlestat, also known as TAK-935) is currently under clinical investigation for the treatment of Dravet syndrome and Lennox-Gastaut syndrome as a novel drug class for epilepsies

EGFR Mutation is a Prognostic Factor in Lung Cancer Patients with Pleural Dissemination Detected During or After Surgery

Background. Primary lung tumors are sometimes resected when either pleural dissemination (PD) or malignant pleural effusion (MPE) exists. This study clarified the prognostic factors for non-small cell lung cancer (NSCLC) with either PD and MPE, or both, detected during or after surgery. Patients and Methods. We examined patients with NSCLC from a multicenter database who had either PD, MPE, or both, detected during or after surgery between 2005 and 2015. Hazard ratios and 95% confidence intervals were estimated using the Cox proportional hazards model adjusted for potential confounding factors. Results. Among 9463 registered patients, PD, MPE, or both, were found in 114 patients with NSCLC during or after surgery. Primary tumor resection and exploratory thoracotomy were performed in 65 and 49 patients, respectively. In univariate analysis, adenocarcinoma, clinically undetected lymph node metastasis (c-N0 or unknown), EGFR mutation, and combination of chemotherapy or tyrosine kinase inhibitors after surgery were better prognostic factors for overall survival (OS), whereas in the multivariate analysis, adenocarcinoma, clinically undetected lymph node metastasis, and EGFR mutation were favorable independent prognostic factors in OS. Additionally, limited to patients with EGFR mutation, patients with primary lung tumor resection showed a significantly better 5-year OS than those with exploratory thoracotomy (86.4 vs. 44.8%; p Conclusion. Our findings show that surgical resection of primary tumors could improve the prognosis of patients with PD, MPE, or both, detected during or after surgery when the tumors harbor an EGFR mutation