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arXiv 2018年

作者： Treado, John D. Mei, Zhe Regan, Lynne O'Hern, Corey S. Department of Mechanical Engineering & Materials Science Yale University New HavenCT06520 United States Integrated Graduate Program in Physical & Engineering Biology Yale University New HavenCT06520 United States Department of Chemistry Yale University New HavenCT06520 United States Department of Molecular Biophysics & Biochemistry Yale University New HavenCT06520 United States Department of Physics Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States

Dense packing of hydrophobic residues in the cores of globular proteins determines their stability. Recently, we have shown that protein cores possess packing fraction φ ≈ 0.56, which is the same as dense, random packing of amino acid-shaped particles. In this article, we compare the structural properties of protein cores and jammed packings of amino acid-shaped particles in much greater depth by measuring their local and connected void regions. We find that the distributions of surface Voronoi cell volumes and local porosities obey similar statistics in both systems. We also measure the probability that accessible, connected void regions percolate as a function of the size of a spherical probe particle and show that both systems possess the same critical probe size. By measuring the critical exponent τ that characterizes the size distribution of connected void clusters at the onset of percolation, we show that void percolation in packings of amino acid-shaped particles and protein cores belong to the same universality class, which is different from that for void percolation in jammed sphere packings. We propose that the connected void regions of proteins are a defining feature of proteins and can be used to differentiate experimentally observed proteins from decoy structures that are generated using computational protein design software. This work emphasizes that jammed packings of amino acid-shaped particles can serve as structural and mechanical analogs of protein cores, and could therefore be useful in modeling the response of protein cores to cavity-expanding and -reducing mutations. Copyright © 2018, The Authors. All rights reserved.

关键词： Amino acids

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FinnGen provides genetic insights from a well-phenotyped isolated population (vol 613, pg 508, 2023)

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NATURE 2023年第7952期615卷 E19-E19页

作者： Kurki, Mitja I. Karjalainen, Juha Palta, Priit Sipila, Timo P. Kristiansson, Kati Donner, Kati M. Reeve, Mary P. Laivuori, Hannele Aavikko, Mervi Kaunisto, Mari A. Loukola, Anu Lahtela, Elisa Mattsson, Hannele Laiho, Paivi Parolo, Pietro Della Briotta Lehisto, Arto A. Kanai, Masahiro Mars, Nina Ramo, Joel Kiiskinen, Tuomo Heyne, Henrike O. Veerapen, Kumar Rueger, Sina Lemmela, Susanna Zhou, Wei Ruotsalainen, Sanni Parn, Kalle Hiekkalinna, Tero Koskelainen, Sami Paajanen, Teemu Llorens, Vincent Gracia-Tabuenca, Javier Siirtola, Harri Reis, Kadri Elnahas, Abdelrahman G. Sun, Benjamin Foley, Christopher N. Aalto-Setala, Katriina Alasoo, Kaur Arvas, Mikko Auro, Kirsi Biswas, Shameek Bizaki-Vallaskangas, Argyro Carpen, Olli Chen, Chia-Yen Dada, Oluwaseun A. Ding, Zhihao Ehm, Margaret G. Eklund, Kari Farkkila, Martti Finucane, Hilary Ganna, Andrea Ghazal, Awaisa Graham, Robert R. Green, Eric M. Hakanen, Antti Hautalahti, Marco Hedman, Asa K. Hiltunen, Mikko Hinttala, Reetta Hovatta, Iiris Hu, Xinli Huertas-Vazquez, Adriana Huilaja, Laura Hunkapiller, Julie Jacob, Howard Jensen, Jan-Nygaard Joensuu, Heikki John, Sally Julkunen, Valtteri Jung, Marc Junttila, Juhani Kaarniranta, Kai Kahonen, Mika Kajanne, Risto Kallio, Lila Kalviainen, Reetta Kaprio, Jaakko Kerimov, Nurlan Kettunen, Johannes Kilpelainen, Elina Kilpi, Terhi Klinger, Katherine Kosma, Veli-Matti Kuopio, Teijo Kurra, Venla Laisk, Triin Laukkanen, Jari Lawless, Nathan Liu, Aoxing Longerich, Simonne Magi, Reedik Makela, Johanna Makitie, Antti Malarstig, Anders Mannermaa, Arto Maranville, Joseph Matakidou, Athena Meretoja, Tuomo Mozaffari, Sahar V. Niemi, Mari E. K. Niemi, Marianna Niiranen, Teemu O'Donnell, Christopher J. Obeidat, Ma'En Okafo, George Ollila, Hanna M. Palomaki, Antti Palotie, Tuula Partanen, Jukka Paul, Dirk S. Pelkonen, Margit Pendergrass, Rion K. Petrovski, Slave Pitkaranta, Anne Platt, Adam Pulford, David Punkka, Eero Pussinen, Pirkko Raghavan, Neha Rahimov, Fedik Rajpal, Deepak Renaud, Nicole A. Riley-Gillis, Bridget Rodosthenous, Rodostheni Institute for Molecular Medicine Finland (FIMM) Helsinki Institute of Life Science (HiLIFE) University of Helsinki Helsinki Finland Program in Medical and Population Genetics Broad Institute of Harvard and MIT Cambridge MA USA Stanley Center for Psychiatric Research Broad Institute of Harvard and MIT Cambridge MA USA Analytic and Translational Genetics Unit Massachusetts General Hospital Boston MA USA Estonian Genome Centre Institute of Genomics University of Tartu Tartu Estonia Medical and Clinical Genetics University of Helsinki and Helsinki University Hospital Helsinki Finland Department of Obstetrics and Gynecology Tampere University Hospital Tampere Finland Faculty of Medicine and Health Technology Center for Child Adolescent and Maternal Health University of Tampere Tampere Finland Department of Biomedical Informatics Harvard Medical School Boston MA USA Digital Health Center Hasso Plattner Institute for Digital Engineering University of Potsdam Potsdam Potsdam Germany Hasso Plattner Institute for Digital Health at Mount Sinai Department of Genetics and Genomic Sciences Icahn School of Medicine at Mount Sinai New York NY USA Finnish Institute for Health and Welfare (THL) Helsinki Finland Department of Public Health University of Helsinki Helsinki Finland Anesthesia Critical Care and Pain Medicine Massachusetts General Hospital Boston MA USA Abdominal Center Endocrinology Helsinki University Hospital Helsinki Finland Folkhalsan Research Center Helsinki Finland Research Program of Clinical and Molecular Metabolism University of Helsinki Helsinki Finland Biocenter Oulu University of Oulu Oulu Finland Computational Medicine Center for Life Course Health Research Faculty of Medicine University of Oulu Oulu Finland Turku University Hospital and University of Turku Turku Finland University of Turku Turku Finland Helsinki Biobank University of Helsinki and Hospital District of Helsinki and Uusimaa Helsinki Finland TAUCHI Research Center

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Data-driven model reduction and transfer operator approximation

arXiv

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arXiv 2017年

作者： Klus, Stefan Nüske, Feliks Koltai, Péter Wu, Hao Kevrekidis, Ioannis Schütte, Christof Noé, Frank Department of Mathematics and Computer Science Freie Universität Berlin Germany Department of Chemical and Biological Engineering & Program in Applied and Computational Mathematics Princeton University United States Zuse Institute Berlin Germany

In this review paper, we will present different data-driven dimension reduction techniques for dynamical systems that are based on transfer operator theory as well as methods to approximate transfer operators and their eigenvalues, eigenfunctions, and eigenmodes. The goal is to point out similarities and differences between methods developed independently by the dynamical systems, fluid dynamics, and molecular dynamics communities such as time-lagged independent component analysis (TICA), dynamic mode decomposition (DMD), and their respective generalizations. As a result, extensions and best practices developed for one particular method can be carried over to other related methods. Copyright © 2017, The Authors. All rights reserved.

关键词： Dynamical systems

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Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane

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Physical Review Letters 2017年第18期118卷 186101-186101页

作者： Abhishek Bagusetty Pabitra Choudhury Wissam A. Saidi Bridget Derksen Elizabeth Gatto J. Karl Johnson Computational Modeling and Simulation Program University of Pittsburgh Pittsburgh Pennsylvania 15260 USA Department of Chemical and Petroleum Engineering University of Pittsburgh Pittsburgh Pennsylvania 15261 USA Department of Chemical Engineering New Mexico Tech Socorro New Mexico 87801 USA Department of Mechanical and Materials Science University of Pittsburgh Pittsburgh Pennsylvania 15261 USA

Graphane functionalized with hydroxyl groups is shown to rapidly conduct protons under anhydrous conditions through a contiguous network of hydrogen bonds. Density functional theory calculations predict remarkably low barriers to diffusion of protons along a 1D chain of surface hydroxyls. Diffusion is controlled by the local rotation of hydroxyl groups, a mechanism that is very different from that found in 1D water wires in confined nanopores or in bulk water. The proton mean square displacement in the 1D chain was observed to follow Fickian diffusion rather than the expected single-file mobility. A charge analysis reveals that the charge on the proton is essentially equally shared by all hydrogens bound to oxygens, effectively delocalizing the proton.

关键词： Anomalous diffusion Graphene Membrane structures

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Functional annotation of chemical libraries across diverse biological processes (vol 13, pg 982, 2017)

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NATURE CHEMICAL BIOLOGY 2017年第12期13卷 1286-1286页

作者： Piotrowski, Jeff S. Li, Sheena C. Deshpande, Raamesh Simpkins, Scott W. Nelson, Justin Yashiroda, Yoko Barber, Jacqueline M. Safizadeh, Hamid Wilson, Erin Okada, Hiroki Gebre, Abraham A. Kubo, Karen Torres, Nikko P. LeBlanc, Marissa A. Andrusiak, Kerry Okamoto, Reika Yoshimura, Mami DeRango-Adem, Eva van Leeuwen, Jolanda Shirahige, Katsuhiko Baryshnikova, Anastasia Brown, Grant W. Hirano, Hiroyuki Costanzo, Michael Andrews, Brenda Ohya, Yoshikazu Osada, Hiroyuki Yoshida, Minoru Myers, Chad L. Boone, Charles RIKEN Center for Sustainable Resource Science Wako Saitama Japan Department of Computer Science and Engineering University of Minnesota-Twin Cities Minneapolis Minnesota USA Bioinformatics and Computational Biology Program University of Minnesota-Twin Cities Minneapolis Minnesota USA Department of Electrical and Computer Engineering University of Minnesota-Twin Cities Minneapolis Minnesota USA Department of Integrated Biosciences Graduate School of Frontier Sciences University of Tokyo Kashiwa Chiba Japan Donnelly Centre University of Toronto Toronto Ontario Canada Institute of Molecular and Cellular Biosciences Center for Epigenetic Disease University of Tokyo Bunkyo-ku Tokyo Japan Lewis-Sigler Institute for Integrative Genomics Princeton University Princeton New Jersey USA Department of Biochemistry University of Toronto Toronto Ontario Canada.

Chemical-genetic approaches offer the potential for unbiased functional annotation of chemical libraries. Mutations can alter the response of cells in the presence of a compound, revealing chemical-genetic interactions that can elucidate a compound’s mode of action. We developed a highly parallel, unbiased yeast chemical-genetic screening system involving three key components. First, in a drug-sensitive genetic background, we constructed an optimized diagnostic mutant collection that is predictive for all major yeast biological processes. Second, we implemented a multiplexed (768-plex) barcode-sequencing protocol, enabling the assembly of thousands of chemical-genetic profiles. Finally, based on comparison of the chemical-genetic profiles with a compendium of genome-wide genetic interaction profiles, we predicted compound functionality. Applying this high-throughput approach, we screened seven different compound libraries and annotated their functional diversity. We further validated biological process predictions, prioritized a diverse set of compounds, and identified compounds that appear to have dual modes of action.

关键词： Chemical genetics High-throughput screening Networks and systems biology Target identification

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Search for continuous gravitational waves from 20 accreting millisecond x-ray pulsars in O3 LIGO data

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Physical Review D 2022年第2期105卷 022002-022002页

作者： R. Abbott T. D. Abbott F. Acernese K. Ackley C. Adams N. Adhikari R. X. Adhikari V. B. Adya C. Affeldt D. Agarwal M. Agathos K. Agatsuma N. Aggarwal O. D. Aguiar L. Aiello A. Ain T. Akutsu S. Albanesi A. Allocca P. A. Altin A. Amato C. Anand S. Anand A. Ananyeva S. B. Anderson W. G. Anderson M. Ando T. Andrade N. Andres T. Andrić S. V. Angelova S. Ansoldi J. M. Antelis S. Antier S. Appert Koji Arai Koya Arai Y. Arai S. Araki A. Araya M. C. Araya J. S. Areeda M. Arène N. Aritomi N. Arnaud S. M. Aronson K. G. Arun H. Asada Y. Asali G. Ashton Y. Aso M. Assiduo S. M. Aston P. Astone F. Aubin C. Austin S. Babak F. Badaracco M. K. M. Bader C. Badger S. Bae Y. Bae A. M. Baer S. Bagnasco Y. Bai L. Baiotti J. Baird R. Bajpai M. Ball G. Ballardin S. W. Ballmer A. Balsamo G. Baltus S. Banagiri D. Bankar J. C. Barayoga C. Barbieri B. C. Barish D. Barker P. Barneo F. Barone B. Barr L. Barsotti M. Barsuglia D. Barta J. Bartlett M. A. Barton I. Bartos R. Bassiri A. Basti M. Bawaj J. C. Bayley A. C. Baylor M. Bazzan B. Bécsy V. M. Bedakihale M. Bejger I. Belahcene V. Benedetto D. Beniwal T. F. Bennett J. D. Bentley M. BenYaala F. Bergamin B. K. Berger S. Bernuzzi D. Bersanetti A. Bertolini J. Betzwieser D. Beveridge R. Bhandare U. Bhardwaj D. Bhattacharjee S. Bhaumik I. A. Bilenko G. Billingsley S. Bini R. Birney O. Birnholtz S. Biscans M. Bischi S. Biscoveanu A. Bisht B. Biswas M. Bitossi M.-A. Bizouard J. K. Blackburn C. D. Blair D. G. Blair R. M. Blair F. Bobba N. Bode M. Boer G. Bogaert M. Boldrini L. D. Bonavena F. Bondu E. Bonilla R. Bonnand P. Booker B. A. Boom R. Bork V. Boschi N. Bose S. Bose V. Bossilkov V. Boudart Y. Bouffanais A. Bozzi C. Bradaschia P. R. Brady A. Bramley A. Branch M. Branchesi J. E. Brau M. Breschi T. Briant J. H. Briggs A. Brillet M. Brinkmann P. Brockill A. F. Brooks J. Brooks D. D. Brown S. Brunett G. Bruno R. Bruntz J. Bryant T. Bulik H. J. Bulten A. Buonanno R. Buscicchio D. Buskulic C. Buy R. L. Byer L. Cadonati G. Cagnoli C. Cahillane J. Calderón Bustillo J. D. Callaghan T. A. Callister E. Ca LIGO Laboratory California Institute of Technology Pasadena California 91125 USA Louisiana State University Baton Rouge Louisiana 70803 USA Dipartimento di Farmacia Università di Salerno I-84084 Fisciano Salerno Italy INFN Sezione di Napoli Complesso Universitario di Monte S. Angelo I-80126 Napoli Italy OzGrav School of Physics & Astronomy Monash University Clayton 3800 Victoria Australia LIGO Livingston Observatory Livingston Louisiana 70754 USA University of Wisconsin-Milwaukee Milwaukee Wisconsin 53201 USA OzGrav Australian National University Canberra Australian Capital Territory 0200 Australia Max Planck Institute for Gravitational Physics (Albert Einstein Institute) D-30167 Hannover Germany Leibniz Universität Hannover D-30167 Hannover Germany Inter-University Centre for Astronomy and Astrophysics Pune 411007 India University of Cambridge Cambridge CB2 1TN United Kingdom Theoretisch-Physikalisches Institut Friedrich-Schiller-Universität Jena D-07743 Jena Germany University of Birmingham Birmingham B15 2TT United Kingdom Center for Interdisciplinary Exploration & Research in Astrophysics (CIERA) Northwestern University Evanston Illinois 60208 USA Instituto Nacional de Pesquisas Espaciais 12227-010 São José dos Campos São Paulo Brazil Gravity Exploration Institute Cardiff University Cardiff CF24 3AA United Kingdom INFN Sezione di Pisa I-56127 Pisa Italy Gravitational Wave Science Project National Astronomical Observatory of Japan (NAOJ) Mitaka City Tokyo 181-8588 Japan Advanced Technology Center National Astronomical Observatory of Japan (NAOJ) Mitaka City Tokyo 181-8588 Japan INFN Sezione di Torino I-10125 Torino Italy Università di Napoli “Federico II” Complesso Universitario di Monte S. Angelo I-80126 Napoli Italy Université de Lyon Université Claude Bernard Lyon 1 CNRS Institut Lumière Matière F-69622 Villeurbanne France Department of Physics The University of Tokyo Bunkyo-ku Tokyo 113-0033 Japan Research Center for the Early Un

Results are presented of searches for continuous gravitational waves from 20 accreting millisecond x-ray pulsars with accurately measured spin frequencies and orbital parameters, using data from the third observing run of the Advanced LIGO and Advanced Virgo detectors. The search algorithm uses a hidden Markov model, where the transition probabilities allow the frequency to wander according to an unbiased random walk, while the J-statistic maximum-likelihood matched filter tracks the binary orbital phase. Three narrow subbands are searched for each target, centered on harmonics of the measured spin frequency. The search yields 16 candidates, consistent with a false alarm probability of 30% per subband and target searched. These candidates, along with one candidate from an additional target-of-opportunity search done for SAX J1808.4−3658, which was in outburst during one month of the observing run, cannot be confidently associated with a known noise source. Additional follow-up does not provide convincing evidence that any are a true astrophysical signal. When all candidates are assumed nonastrophysical, upper limits are set on the maximum wave strain detectable at 95% confidence, h095%. The strictest constraint is h095%=4.7×10−26 from IGR J17062−6143. Constraints on the detectable wave strain from each target lead to constraints on neutron star ellipticity and r-mode amplitude, the strictest of which are ε95%=3.1×10−7 and α95%=1.8×10−5 respectively. This analysis is the most comprehensive and sensitive search of continuous gravitational waves from accreting millisecond x-ray pulsars to date.

关键词： Gravitational waves Binary stars Neutron stars & pulsars

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Novel type of ferroelectricity in brownmillerite structures: A first-principles study

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Physical Review Materials 2018年第8期2卷 084402-084402页

作者： Hao Tian Xiao-Yu Kuang Ai-Jie Mao Yurong Yang Hongjun Xiang Changsong Xu S. Omid Sayedaghaee Jorge Íñiguez L. Bellaiche Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China Physics Department and Institute for Nanoscience and Engineering University of Arkansas Fayetteville Arkansas 72701 USA National Laboratory of Solid State Microstructures College of Engineering and Applied Sciences and Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing 210093 China Department of Physics Key Laboratory of Computational Physical Sciences (Ministry of Education) State Key Laboratory of Surface Physics Fudan University Shanghai 200433 China Microelectronics-Photonics Program and Physics Department University of Arkansas Fayetteville Arkansas 72701 USA Materials Research and Technology Department Luxembourg Institute of Science and Technology (LIST) 5 Avenue des Hauts-Fourneaux L-4362 Esch/Alzette Luxembourg

First-principles calculations are conducted on two magnetic brownmillerites, namely, Ca2Co2O5 and Sr2Co2O5. Both systems possess a previously overlooked polar Pmc21 phase that is low in energy. This ferroelectric state is even predicted to be the ground state of Sr2Co2O5, which therefore renders such material multiferroic. Strikingly, the ferroelectricity associated with this Pmc21 phase involves an original energetic coupling that is linear in the polar mode, quadratic in another distortion, and linear in a third mode. Such ferroelectricity is therefore of a novel type, since it differs from previously reported proper, improper, hybrid improper, and triggered kinds of ferroelectricity.

关键词： Defects Ferroelectricity First-principles calculations Crystal structures Multiferroics Oxides Density functional theory

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Ten simple rules for reproducible research in jupyter notebooks

arXiv

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arXiv 2018年

作者： Rule, Adam Birmingham, Amanda Zuniga, Cristal Altintas, Ilkay Huang, Shih-Cheng Knight, Rob Moshiri, Niema Nguyen, Mai H. Rosenthal, Sara Brin Pérez, Fernando Rose, Peter W. Design Lab UC San Diego San DiegoCA United States Center for Computational Biology and Bioinformatics UC San Diego San DiegoCA United States Department of Pediatrics UC San Diego San DiegoCA United States Data Science Hub San Diego Supercomputer Center UC San Diego San DiegoCA United States Departments of Bioengineering and Computer Science and Engineering Center for Microbiome Innovation UC San Diego San DiegoCA United States Bioinformatics and Systems Biology Graduate Program UC San Diego San DiegoCA United States Department of Statistics Berkeley Institute for Data Science UC Berkeley Lawrence Berkeley National Laboratory BerkeleyCA United States Biomedical Informatics Graduate Program Stanford University StanfordCA United States

Reproducibility of computational studies is a hallmark of scientific methodology. It enables researchers to build with confidence on the methods and findings of others, reuse and extend computational pipelines, and thereby drive scientific progress. Since many experimental studies rely on computational analyses, biologists need guidance on how to set up and document reproducible data analyses or simulations. In this paper, we address several questions about reproducibility. For example, what are the technical and non-technical barriers to reproducible computational studies? What opportunities and challenges do computational notebooks offer to overcome some of these barriers? What tools are available and how can they be used effectively? We have developed a set of rules to serve as a guide to scientists with a specific focus on computational notebook systems, such as Jupyter Notebooks, which have become a tool of choice for many applications. Notebooks combine detailed workflows with narrative text and visualization of results. Combined with software repositories and open source licensing, notebooks are powerful tools for transparent, collaborative, reproducible, and reusable data analyses. Copyright © 2018, The Authors. All rights reserved.

关键词： Digital storage

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Publisher Correction: Integrating yeast chemical genomics and mammalian cell pathway analysis

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Acta pharmacologica Sinica 2020年第5期41卷 729页

作者： Fu-Lai Zhou Sheena C Li Yue Zhu Wan-Jing Guo Li-Jun Shao Justin Nelson Scott Simpkins De-Hua Yang Qing Liu Yoko Yashiroda Jin-Biao Xu Yao-Yue Fan Jian-Min Yue Minoru Yoshida Tian Xia Chad L Myers Charles Boone Ming-Wei Wang The National Center for Drug Screening and the CAS Key Laboratory of Receptor Research Shanghai Institute of Materia Medica Chinese Academy of Sciences (CAS) Shanghai 201203 China. University of Chinese Academy of Sciences Beijing 100049 China. RIKEN Center for Sustainable Resource Science Wako Saitama 3510198 Japan. Bioinformatics and Computational Biology Program University of Minnesota-Twin Cities Minneapolis Minnesota 55455 USA. The State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China. Department of Biology The University of Tokyo Bunkyo-ku Tokyo 1138657 Japan. Collaborative Research for Innovative Microbiology The University of Tokyo Bunkyo-ku Tokyo 1138657 Japan. Department of Electronics and Information Engineering Huazhong University of Science and Technology Wuhan 430074 China. Bioinformatics and Computational Biology Program University of Minnesota-Twin Cities Minneapolis Minnesota 55455 USA. chadm@umn.edu. RIKEN Center for Sustainable Resource Science Wako Saitama 3510198 Japan. charlie.boone@utoronto.ca. Donnelly Centre and Department of Molecular Genetics University of Toronto Ontario M5S 3E1 Canada. charlie.boone@utoronto.ca. The National Center for Drug Screening and the CAS Key Laboratory of Receptor Research Shanghai Institute of Materia Medica Chinese Academy of Sciences (CAS) Shanghai 201203 China. mwwang@***. University of Chinese Academy of Sciences Beijing 100049 China. mwwang@***.

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

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A Full Eulerian Method for Fluid-structure Interaction Problems

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Procedia IUTAM 2017年 20卷 159-166页

作者： Kazuyasu Sugiyama Satoshi Ii Kazuya Shimizu Shigeho Noda Shu Takagi Department of Mechanical Science and Bioengineering Osaka University 1-1 Machikaneyama Toyonaka Osaka 560-0043 Japan School of Engineering The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo 113-8656 Japan Computational Science Research Program RIKEN 2-1 Hirosawa Wako Saitama 351-0198 Japan

An efficient and scalable numerical method for massively parallel computing of fluid-structure interaction systems has been developed for biomedical applications. To facilitate the treatment of complex geometry, a full Eulerian method is employed to couple the incompressible motions of fluid and hyperelastic materials. Instead of implicitly solving the pressure Poisson equation, a novel artificial compressibility method with adaptive parameters, which are determined to guarantee the computed field to be nearly incompressible, is proposed. In both weak and strong scaling tests, the developed solver attains excellent scalability on the K computer. A sustained performance of 4.54 Pflops (42.7% of peak) has been achieved for a microchannel flow involving more than 5 million deformable bodies using 6.96 × 10 11 grid points with 663,552 compute cores. We study arteriole blood flows in a brain to gain insight into dynamic interactions among motions of plasma and blood cells, which are relevant to initial thrombus formations.

关键词： Eulerian method artificial compressibility method fluid-structure interaction blood flow

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