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Abstracts from the 3rd International Genomic Medicine Conference (3rd IGMC 2015) : Jeddah, Kingdom of Saudi Arabia. 30 November - 3 December 2015

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BMC genomics 2016年第6期17 Suppl 6卷 487页

作者： Jerry W. Shay Noriko Homma Ruyun Zhou Muhammad Imran Naseer Adeel G. Chaudhary Mohammed Al-Qahtani Nobutaka Hirokawa Maryam Goudarzi Albert J. Fornace Saleh Baeesa Deema Hussain Mohammed Bangash Fahad Alghamdi Hans-Juergen Schulten Angel Carracedo Ishaq Khan Hanadi Qashqari Nawal Madkhali Mohamad Saka Kulvinder S. Saini Awatif Jamal Jaudah Al-Maghrabi Adel Abuzenadah Adeel Chaudhary Mohammed Al Qahtani Ghazi Damanhouri Heba Alkhatabi Anne Goodeve Laura Crookes Nikolas Niksic Nicholas Beauchamp Adel M. Abuzenadah Jim Vaught Bruce Budowle Mourad Assidi Abdelbaset Buhmeida Leena Merdad Sudhir Kumar Sayaka Miura Karen Gomez Mahmood Rasool Ahmed Rebai Sajjad Karim Hend F. Nour Eldin Heba Abusamra Elham M. Alhathli Nada Salem Mohammed H. Al-Qahtani Hossam Faheem Ashok Agarwa Eberhard Nieschlag Joachim Wistuba Oliver S. Damm Mohd A. Beg Taha A. Abdel-Meguid Hisham A. Mosli Osama S. Bajouh Serdar Coskun Muhammad Abu-Elmagd Ashraf Dallol Sahar Hakamy Wejdan Al-Qahtani Asia Al-Harbi Shireen Hussain Burak Ozkosem Rick DuBois Safia S. Messaoudi Maryam T. Dandana Touhami Mahjoub Wassim Y. Almawi S. Abdalla M. Nabil Al-Aama Asmaa Elzawahry Tsuyoshi Takahashi Sachiyo Mimaki Eisaku Furukawa Rie Nakatsuka Isao Kurosaka Takahiko Nishigaki Hiromi Nakamura Satoshi Serada Tetsuji Naka Seiichi Hirota Tatsuhiro Shibata Katsuya Tsuchihara Toshirou Nishida Mamoru Kato Sajid Mehmood Naeem Mahmood Ashraf Awais Asif Muhammad Bilal Malik Siddique Mehmood Aadil Hussain Qazi Mohammad Sajid Jamal Mughees Uddin Siddiqui Mohammad A. Alzohairy Mohammad A. Al Karaawi Taoufik Nedjadi Heba Al-Khattabi Adel Al-Ammari Ahmed Al-Sayyad Hédia Zitouni Nozha Raguema Marwa Ben Ali Wided Malah Raja Lfalah Wassim Almawi Mohammed Elanbari Andrey Ptitsyn Sana Mahjoub Rabeb El Ghali Bechir Achour Nidhal Ben Amor Brahim N’siri Hamid Morjani Esam Azhar Vera Chayeb Maryam Dendena Hedia Zitouni Khedija Zouari-Limayem Bassem Refaat Ahmed M. Ashshi Sarah A. Batwa Hazem Ramadan Amal Awad Ahmed Ateya Adel Galal Ahmed El-Shemi Ahmad Ashshi Mohammed Basalamah Youjin Na Cha University of Texas Southwestern Medical Center Dallas USA Department of Cell Biology and Anatomy Graduate School of Medicine the University of Tokyo Tokyo Japan Center of Excellence in Genomic Medicine Research King Abdulaziz University Jeddah Saudi Arabia Department of Biochemistry and Molecular & Cellular Biology Lombardi Comprehensive Cancer Center Georgetown University Washington USA Department of Oncology Lombardi Comprehensive Cancer Center Georgetown University Washington USA Department of Radiation Medicine Lombardi Comprehensive Cancer Center Georgetown University Washington USA Center of Excellence in Genomic Medicine Research (CEGMR) King Abdulaziz University Jeddah Kingdom of Saudi Arabia King Fahd Medical Research Centre King Abdulaziz University Jeddah Saudi Arabia Centre of Excellence in Genomic Medicine Research King Abdulaziz University Jeddah Saudi Arabia Sheffield Diagnostic Genetic Service Sheffield Children’s NHS Foundation Trust Western Bank Sheffield UK Center of Innovations in Personalized Medicine King Abdulaziz University Jeddah Saudi Arabia President ISBER Editor-in-Chief Biopreservation & Biobanking ᅟ USA Institute of Applied Genetics Department of Molecular and Medical Genetics University of North Texas Health Science Center Fort Worth USA Department of Dental Public Health Faculty of Dentistry King Abdulaziz University Jeddah Saudi Arabia Institute for Genomics and Evolutionary Medicine Temple University Philadelphia USA Center of Excellence in Genomic Medicine King Abdulaziz University Jeddah Kingdom of Saudi Arabia Laboratory of Molecular and Cellular Screening Processes (Bioinformatics Group) Centre of Biotechnology of Sfax Sfax Tunisia Fujitsu Technology Solutions International ᅟ ᅟ Case Western Reserve University School of Medicine and Lerner College of Medicine Cleveland Clinic Foundation Cleveland USA American Center for Reproductive Medicine Andrology Center Cleveland USA Center for Reproductive Medicine and

O1 Regulation of genes by telomere length over long distances Jerry W. Shay O2 The microtubule destabilizer KIF2A regulates the postnatal establishment of neuronal circuits in addition to prenatal cell survival, cell migration, and axon elongation, and its loss leading to malformation of cortical development and severe epilepsy Noriko Homma, Ruyun Zhou, Muhammad Imran Naseer, Adeel G. Chaudhary, Mohammed Al-Qahtani, Nobutaka Hirokawa O3 Integration of metagenomics and metabolomics in gut microbiome research Maryam Goudarzi, Albert J. Fornace Jr. O4 A unique integrated system to discern pathogenesis of central nervous system tumors Saleh Baeesa, Deema Hussain, Mohammed Bangash, Fahad Alghamdi, Hans-Juergen Schulten, Angel Carracedo, Ishaq Khan, Hanadi Qashqari, Nawal Madkhali, Mohamad Saka, Kulvinder S. Saini, Awatif Jamal, Jaudah Al-Maghrabi, Adel Abuzenadah, Adeel Chaudhary, Mohammed Al Qahtani, Ghazi Damanhouri O5 RPL27A is a target of miR-595 and deficiency contributes to ribosomal dysgenesis Heba Alkhatabi O6 Next generation DNA sequencing panels for haemostatic and platelet disorders and for Fanconi anaemia in routine diagnostic service Anne Goodeve, Laura Crookes, Nikolas Niksic, Nicholas Beauchamp O7 Targeted sequencing panels and their utilization in personalized medicine Adel M. Abuzenadah O8 International biobanking in the era of precision medicine Jim Vaught O9 Biobank and biodata for clinical and forensic applications Bruce Budowle, Mourad Assidi, Abdelbaset Buhmeida O10 Tissue microarray technique: a powerful adjunct tool for molecular profiling of solid tumors Jaudah Al-Maghrabi O11 The CEGMR biobanking unit: achievements, challenges and future plans Abdelbaset Buhmeida, Mourad Assidi, Leena Merdad O12 Phylomedicine of tumors Sudhir Kumar, Sayaka Miura, Karen Gomez O13 Clinical implementation of pharmacogenomics for colorectal cancer treatment Angel Carracedo, Mahmood Rasool O14 From association to causality: translation of GWAS findings for genomic me

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Optimizing and Auto-Tuning Iterative Stencil Loops for GPUs with the In-Plane Method

Optimizing and Auto-Tuning Iterative Stencil Loops for GPUs ...

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International Symposium on Parallel and distributed Processing (IPDPS)

作者： Wai Teng Tang Wen Jun Tan Ratna Krishnamoorthy Yi Wen Wong Shyh-Hao Kuo Rick Siow Mong Goh Stephen John Turner Weng-Fai Wong School of Computer Engineering Nanyang Technological University Singapore Department of Computer Science School of Computing National University of Singapore Singapore Institute of High Performance Computing Agency for Science Technology and Research Singapore

ISBN: (纸本)9781467360661

Stencils represent an important class of computations that are used in many scientific disciplines. Increasingly, many of the stencil computations in scientific applications are being offloaded to GPUs to improve running times. Since a large part of the simulation time is spent inside the stencil kernels, optimizing the kernel is therefore important in the context of achieving greater computation efficiencies and reducing simulation time. In this work, we proposed a novel in-plane method for stencil computations on GPUs and compared its performance with the conventional method implemented in the Nvidia SDK. We also implemented an auto-tuning framework for our method to select the optimal parameters for different GPU architectures. A performance model was developed for our proposed method, and is used to speed up the auto-tuning process. Our results show that a speedup of nearly 2× can be achieved compared to Nvidia's implementation.

关键词： Kernel Instruction sets Loading Graphics processing units computer architecture Bandwidth Registers

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Cost Optimization for Scientific Workflow Execution on Cloud computing

Cost Optimization for Scientific Workflow Execution on Cloud...

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International Conference on Parallel and distributed Systems (ICPADS)

作者： Tanyaporn Tirapat Orachun Udomkasemsub Xiaorong Li Tiranee Achalakul Computer Engineering Department King Mongkut's University of Technology Bangkok Thailand Agency for Science Technology and Research (A*STAR) Institute of High Performance Computing (IHPC) Singapore

Scientific workflow applications generally require various levels of computing power over the course of execution. The applications then often take advantage of Cloud computing due to its cost-effective, pay-as-you-go pricing model. However, the scientific workflow executions must be planned wisely in order to minimize total cost of the resource usage. In addition, lateness of completing some workflows may result in high penalty cost. In this paper, the scheduling algorithm based on GA and PSO is proposed for optimizing the workflow execution. The experiment to evaluate the scheduling efficiency is performed on the simple workflow engine developed by the authors. The result is then compared to the existing algorithms including HEFT, GA, PSO, and PSO-SA. The result shows that the proposed GAPSO algorithm has a good potential to give the minimum cost when execution time is restricted.

关键词： Sociology Statistics Genetic algorithms Algorithm design and analysis Scheduling algorithms Engines Schedules

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Erratum to: Measurement of the inclusive jet cross-section in proton-proton collisions at s = 7 TeV using 4.5 fb −1 of data with the ATLAS detector

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Journal of high Energy Physics 2015年第9期2015卷 1-39页

作者： G. Aad B. Abbott J. Abdallah S. Abdel Khalek O. Abdinov R. Aben B. Abi M. Abolins O. S. AbouZeid H. Abramowicz H. Abreu R. Abreu Y. Abulaiti B. S. Acharya L. Adamczyk D. L. Adams J. Adelman S. Adomeit T. Adye T. Agatonovic-Jovin J. A. Aguilar-Saavedra M. Agustoni S. P. Ahlen F. Ahmadov G. Aielli H. Akerstedt T. P. A. Åkesson G. Akimoto A. V. Akimov G. L. Alberghi J. Albert S. Albrand M. J. Alconada Verzini M. Aleksa I. N. Aleksandrov C. Alexa G. Alexander G. Alexandre T. Alexopoulos M. Alhroob G. Alimonti L. Alio J. Alison B. M. M. Allbrooke L. J. Allison P. P. Allport J. Almond A. Aloisio A. Alonso F. Alonso C. Alpigiani A. Altheimer B. Alvarez Gonzalez M. G. Alviggi K. Amako Y. Amaral Coutinho C. Amelung D. Amidei S. P. Amor Dos Santos A. Amorim S. Amoroso N. Amram G. Amundsen C. Anastopoulos L. S. Ancu N. Andari T. Andeen C. F. Anders G. Anders K. J. Anderson A. Andreazza V. Andrei X. S. Anduaga S. Angelidakis I. Angelozzi P. Anger A. Angerami F. Anghinolfi A. V. Anisenkov N. Anjos A. Annovi A. Antonaki M. Antonelli A. Antonov J. Antos F. Anulli M. Aoki L. Aperio Bella R. Apolle G. Arabidze I. Aracena Y. Arai J. P. Araque A. T. H. Arce J-F. Arguin S. Argyropoulos M. Arik A. J. Armbruster O. Arnaez V. Arnal H. Arnold M. Arratia O. Arslan A. Artamonov G. Artoni S. Asai N. Asbah A. Ashkenazi B. Åsman L. Asquith K. Assamagan R. Astalos M. Atkinson N. B. Atlay B. Auerbach K. Augsten M. Aurousseau G. Avolio G. Azuelos Y. Azuma M. A. Baak A. Baas C. Bacci H. Bachacou K. Bachas M. Backes M. Backhaus J. Backus Mayes E. Badescu P. Bagiacchi P. Bagnaia Y. Bai T. Bain J. T. Baines O. K. Baker P. Balek F. Balli E. Banas Sw. Banerjee A. A. E. Bannoura V. Bansal H. S. Bansil L. Barak S. P. Baranov E. L. Barberio D. Barberis M. Barbero T. Barillari M. Barisonzi T. Barklow N. Barlow B. M. Barnett R. M. Barnett Z. Barnovska A. Baroncelli G. Barone A. J. Barr F. Barreiro J. Barreiro Guimarães da Costa R. Bartoldus A. E. Barton P. Bartos V. Bartsch A. Bassalat A. Basye R. L. Bates J. R. Batley M. Battaglia M. Battistin F. Bauer H CPPM Aix-Marseille Université and CNRS/IN2P3 Marseille France Homer L. Dodge Department of Physics and Astronomy University of Oklahoma Norman United States Institute of Physics Academia Sinica Taipei Taiwan LAL Université Paris-Sud and CNRS/IN2P3 Orsay France Institute of Physics Azerbaijan Academy of Sciences Baku Azerbaijan Nikhef National Institute for Subatomic Physics and University of Amsterdam Amsterdam Netherlands Department of Physics Oklahoma State University Stillwater United States Department of Physics and Astronomy Michigan State University East Lansing United States Department of Physics University of Toronto Toronto Canada Raymond and Beverly Sackler School of Physics and Astronomy Tel Aviv University Tel Aviv Israel Department of Physics Technion: Israel Institute of Technology Haifa Israel CERN Geneva Switzerland Department of Physics Stockholm University Stockholm Sweden The Oskar Klein Centre Stockholm Sweden INFN Gruppo Collegato di Udine Sezione di Trieste Udine Italy ICTP Trieste Italy Department of Physics King’s College London London United Kingdom AGH University of Science and Technology Faculty of Physics and Applied Computer Science Krakow Poland Physics Department Brookhaven National Laboratory Upton United States Department of Physics Yale University New Haven United States Fakultät für Physik Ludwig-Maximilians-Universität München München Germany Particle Physics Department Rutherford Appleton Laboratory Didcot United Kingdom Institute of Physics University of Belgrade Belgrade Serbia Laboratorio de Instrumentacao e Fisica Experimental de Particulas - LIP Lisboa Portugal Departamento de Fisica Teorica y del Cosmos and CAFPE Universidad de Granada Granada Spain Albert Einstein Center for Fundamental Physics and Laboratory for High Energy Physics University of Bern Bern Switzerland Department of Physics Boston University Boston United States Joint Institute for Nuclear Research JINR Dubna Dubna Russia INFN

It was found that the non-perturbative corrections calculated using Pythia with the Perugia 2011 tune did not include the effect of the underlying event. The affected correction factors were recomputed using the Pythia 6.427 generator. These corrections are applied as baseline to the NLO pQCD calculations and thus the central values of the theoretical predictions have changed by a few percent with the new corrections. This has a minor impact on the agreement between the data and the theoretical predictions. Figures 2 and 6 to 13, and all the tables have been updated with the new values. A few sentences in the discussion in sections 5.2 and 9 were altered or removed.

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Accelerating Hydrocodes with OpenACC, OpenCL and CUDA

Accelerating Hydrocodes with OpenACC, OpenCL and CUDA

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high performance computing, Networking, Storage and Analysis (SCC), SC Companion:

作者： J. A. Herdman W. P. Gaudin S. McIntosh-Smith M. Boulton D. A. Beckingsale A. C. Mallinson S. A. Jarvis High Performance Computing UK Atomic Weapons Research Establishment Aldermaston UK Microelectronics Group Department of Computer Science University of Bristol UK Performance Computing and Visualisation Department of Computer Science University of Warwick UK

ISBN: (纸本)9781467362184

Hardware accelerators such as GPGPUs are becoming increasingly common in HPC platforms and their use is widely recognised as being one of the most promising approaches for reaching exascale levels of performance. Large HPC centres, such as AWE, have made huge investments in maintaining their existing scientific software codebases, the vast majority of which were not designed to effectively utilise accelerator devices. Consequently, HPC centres will have to decide how to develop their existing applications to take best advantage of future HPC system architectures. Given limited development and financial resources, it is unlikely that all potential approaches will be evaluated for each application. We are interested in how this decision making can be improved, and this work seeks to directly evaluate three candidate technologies-OpenACC, OpenCL and CUDA-in terms of performance, programmer productivity, and portability using a recently developed Lagrangian-Eulerian explicit hydrodynamics mini-application. We find that OpenACC is an extremely viable programming model for accelerator devices, improving programmer productivity and achieving better performance than OpenCL and CUDA.

关键词： Graphics processing units Kernel Programming Hydrodynamics performance evaluation Productivity Libraries

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distributed verification and hardness of distributed approximation

Distributed verification and hardness of distributed approxi...

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作者： Sarma, Atish Das Holzer, Stephan Kor, Liah Korman, Amos Nanongkai, Danupon Pandurangan, Gopal Peleg, David Wattenhofer, Roger EBay Research Labs EBay Inc. San Jose CA 95125 United States Computer Distributed Computing Group ETH Zurich CH-8092 Zurich Switzerland Department of Computer Science and Applied Mathematics Weizmann Institute of Science Rehovot 76100 Israel CNRS LIAFA Univ. Paris 7 Paris France Theory and Applications of Algorithms Research Group University of Vienna 1090-Vienna Austria Division of Mathematical Sciences Nanyang Technological University Singapore 637371 Singapore Department of Computer Science Brown University Providence RI 02912 United States

We study the verification problem in distributed networks, stated as follows. Let H be a subgraph of a network G where each vertex of G knows which edges incident on it are in H. We would like to verify whether H has some properties, e.g., if it is a tree or if it is connected (every node knows at the end of the process whether H has the specified property or not). We would like to perform this verification in a decentralized fashion via a distributed algorithm. The time complexity of verification is measured as the number of rounds of distributed communication. In this paper we initiate a systematic study of distributed verification and give almost tight lower bounds on the running time of distributed verification algorithms for many fundamental problems such as connectivity, spanning connected subgraph, and s-t cut verification. We then show applications of these results in deriving strong unconditional time lower bounds on the hardness of distributed approximation for many classical optimization problems including minimum spanning tree (MST), shortest paths, and minimum cut. Many of these results are the first nontrivial lower bounds for both exact and approximate distributed computation, and they resolve previous open questions. Moreover, our unconditional lower bound of approximating MST subsumes and improves upon the previous hardness of approximation bound of Elkin [M. Elkin, SIAM J. Comput., 36 (2006), pp. 433-456] as well as the lower bound for (exact) MST computation of Peleg and Rubinovich [D. Peleg and V. Rubinovich, SIAM J. Comput., 30 (2000), pp. 1427-1442]. Our result implies that there can be no distributed approximation algorithm for MST that is significantly faster than the current exact algorithm for any approximation factor. Our lower bound proofs show an interesting connection between communication complexity and distributed computing which turns out to be useful in establishing the time complexity of exact and approximate distributed computatio

关键词： Computational complexity

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Automatic VM Allocation for Scientific Application

Automatic VM Allocation for Scientific Application

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International Conference on Parallel and distributed Systems (ICPADS)

作者： Sarunya Pumma Tiranee Achalakul Li Xiaorong Department of Computer Engineering King Mongkut's University of Technology Thonburi Bangkok Thailand Technology and Research Institute of High Performance Computing Agency for Science Singapore

Cloud has been the main technology utilized as a high performance computing (HPC) platform. The characteristics of cloud can satisfy a large scale processing required by scientific applications, which are mostly compute-intensive with big data. Cloud can also reduce the computing cost through sharing and virtualizing of resources. In the cloud, a large number of virtual machines (VM) can be generated on demands. In order to obtain the optimal cost and high efficiency in the task execution on the public cloud, the suitable amount of virtual machines should be properly determined prior to the start of the computation. Moreover, the application should be effectively partitioned and distributed onto the virtual machines. In this paper, we propose an automatic mechanism to allocate the optimal numbers of resources in the cloud. The novel resource estimation model and scheduling algorithm are presented. We select an analytic application with high level of computations in the field of epidemic forecast to demonstrate the use of the designed mechanism. Experimental studies have been conducted to examine the resource prediction accuracy and the scalability of running the application on the cloud.

关键词： Parameter estimation Predictive models Cloud computing Mathematical model Resource management Virtual machining Computational modeling

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Automatic Refactoring of Legacy Fortran Code to the Array Slicing Notation

Automatic Refactoring of Legacy Fortran Code to the Array Sl...

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International Conference on Parallel and distributed Systems (ICPADS)

作者： Chandrasehar Rajaseharan Wen Jun Tan Wai Teng Tang Stephen John Turner Shyh-Hao Kuo Rick Siow Mong Goh Weng-Fai Wong School of Computer Engineering Nanyang Technological University Singapore Agency for Science Technology and Research Institute of High Performance Computing Singapore Agency for Science Technology and Research Singapore SG Department of Computer Science National University of Singapore Singapore

There are many legacy Fortran programs still in use today, especially scientific codes which were written decades ago. Many of these codes use explicit DO-loops in programs that tend to clutter the code and make it harder to understand and maintain. Modern features of the Fortran language, such as the array slicing notation and introduction of commonly used intrinsic functions, go a long way in helping programmers write code that is easier to read and maintain. We introduce a refactoring tool that can help to transform code to make use of the array slicing notation and related intrinsic functions.

关键词： Arrays Educational institutions Jacobian matrices Optimization Java Clutter Transforms

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Erratum: Search for new phenomena in final states with large jet multiplicities and missing transverse momentum at = 8 TeV proton-proton collisions using the ATLAS experiment

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Journal of high Energy Physics 2014年第1期2014卷 1-18页

作者： G. Aad T. Abajyan B. Abbott J. Abdallah S. Abdel Khalek O. Abdinov R. Aben B. Abi M. Abolins O. S. AbouZeid H. Abramowicz H. Abreu Y. Abulaiti B. S. Acharya L. Adamczyk D. L. Adams T. N. Addy J. Adelman S. Adomeit T. Adye S. Aefsky T. Agatonovic-Jovin J. A. Aguilar-Saavedra M. Agustoni S. P. Ahlen A. Ahmad M. Ahsan G. Aielli T. P. A. Åkesson G. Akimoto A. V. Akimov M. A. Alam J. Albert S. Albrand M. J. Alconada Verzini M. Aleksa I. N. Aleksandrov F. Alessandria C. Alexa G. Alexander G. Alexandre T. Alexopoulos M. Alhroob M. Aliev G. Alimonti L. Alio J. Alison B. M. M. Allbrooke L. J. Allison P. P. Allport S. E. Allwood-Spiers J. Almond A. Aloisio R. Alon A. Alonso F. Alonso A. Altheimer B. Alvarez Gonzalez M. G. Alviggi K. Amako Y. Amaral Coutinho C. Amelung V. V. Ammosov S. P. Amor Dos Santos A. Amorim S. Amoroso N. Amram C. Anastopoulos L. S. Ancu N. Andari T. Andeen C. F. Anders G. Anders K. J. Anderson A. Andreazza V. Andrei X. S. Anduaga S. Angelidakis P. Anger A. Angerami F. Anghinolfi A. V. Anisenkov N. Anjos A. Annovi A. Antonaki M. Antonelli A. Antonov J. Antos F. Anulli M. Aoki L. Aperio Bella R. Apolle G. Arabidze I. Aracena Y. Arai A. T. H. Arce S. Arfaoui J.-F. Arguin S. Argyropoulos E. Arik M. Arik A. J. Armbruster O. Arnaez V. Arnal O. Arslan A. Artamonov G. Artoni D. Arutinov S. Asai N. Asbah S. Ask B. Åsman L. Asquith K. Assamagan R. Astalos A. Astbury M. Atkinson N. B. Atlay B. Auerbach E. Auge K. Augsten M. Aurousseau G. Avolio D. Axen G. Azuelos Y. Azuma M. A. Baak C. Bacci A. M. Bach H. Bachacou K. Bachas M. Backes M. Backhaus J. Backus Mayes E. Badescu P. Bagiacchi P. Bagnaia Y. Bai D. C. Bailey T. Bain J. T. Baines O. K. Baker S. Baker P. Balek F. Balli E. Banas Sw. Banerjee D. Banfi A. Bangert V. Bansal H. S. Bansil L. Barak S. P. Baranov T. Barber E. L. Barberio D. Barberis M. Barbero D. Y. Bardin T. Barillari M. Barisonzi T. Barklow N. Barlow B. M. Barnett R. M. Barnett A. Baroncelli G. Barone A. J. Barr F. Barreiro J. Barreiro Guimarães da Costa R. Bartoldus A. E. Barton V. Bartsch A. B Fakultät für Mathematik und Physik Albert-Ludwigs-Universität Freiburg Germany Physikalisches Institut University of Bonn Bonn Germany Homer L. Dodge Department of Physics and Astronomy University of Oklahoma Norman United States of America Institut de Física d’Altes Energies and Departament de Física de la Universitat Autònoma de Barcelona Barcelona Spain LAL Université Paris-Sud and CNRS/IN2P3 Orsay France Institute of Physics Azerbaijan Academy of Sciences Baku Azerbaijan Nikhef National Institute for Subatomic Physics and University of Amsterdam Amsterdam Netherlands Department of Physics Oklahoma State University Stillwater United States of America Department of Physics and Astronomy Michigan State University East Lansing United States of America Department of Physics University of Toronto Toronto Canada Raymond and Beverly Sackler School of Physics and Astronomy Tel Aviv University Tel Aviv Israel DSM/IRFU (Institut de Recherches sur les Lois Fondamentales de l’Univers) CEA Saclay (Commissariat à l’Energie Atomique et aux Energies Alternatives) Gif-sur-Yvette France Department of Physics Stockholm University Stockholm Sweden INFN Gruppo Collegato di Udine Udine Italy Department of Physics King’s College London London United Kingdom AGH University of Science and Technology Faculty of Physics and Applied Computer Science Krakow Poland Physics Department Brookhaven National Laboratory Upton United States of America Department of Physics Hampton University Hampton United States of America Department of Physics Yale University New Haven United States of America Fakultät für Physik Ludwig-Maximilians-Universität München München Germany Particle Physics Department Rutherford Appleton Laboratory Didcot United Kingdom Department of Physics Brandeis University Waltham United States of America Vinca Institute of Nuclear Sciences University of Belgrade Belgrade Serbia Laboratorio de Instrumentacao e Fisica Experimental de Particulas - LIP Lisboa Portug

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A science gateway getting ready for serving the international molecular simulation community 2

A science gateway getting ready for serving the internationa...

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2012 EGI Community Forum / EMI 2nd Technical Conference, EGICF-EMITC 2012

作者： Gesing, Sandra Herres-Pawlis, Sonja Birkenheuer, Georg Brinkmann, André Grunzke, Richard Kacsuk, Peter Kohlbacher, Oliver Kozlovszky, Miklos Krüger, Jens Müller-Pfefferkorn, Ralph Schäfer, Patrick Steinke, Thomas Center for Bioinformatics Department of Computer Science University of Tübingen Sand 14 Tübingen72076 Germany Department of Chemistry Ludwig-Maximilians-University Munich Butenandtstr. 5-13 München81377 Germany Paderborn Center for Parallel Computing University of Paderborn Warburger Str. 100 Paderborn33089 Germany Johannes Gutenberg-University Mainz Mainz55099 Germany Center for Information Services and High Performance Computing Technische Universität Dresden Zellescher Weg 12-14 Germany Laboratory of Parallel and Distributed Systems MTA SZTAKI Kende Street 13-17 Budapest1111 Hungary Zuse Institute Berlin Takustraße 7 Berlin14195 Germany

The project MoSGrid (Molecular Simulation Grid) has been developing a web-based science gateway supporting the community with various services for quantum chemistry, molecular modeling, and docking. Users gain access to distributed computing infrastructures (DCIs) via intuitive user interfaces for sophisticated tools, specialized workflows, and distributed repositories. Currently, the MoSGrid community consists of about 120 users from a number of fields related to chemistry and bioinformatics located in Germany. However, the underlying security infrastructure is generally applicable and can be deployed in arbitrary projects. MoSGrid intends to address the international community by participating in the EU-projects SCI-BUS (Scientific gateway Based User Support) and ER-flow (Building an European research Community through Interoperable Workflows and Data), and collaborating with the EU-project EDGI (European Desktop Grid Initiative). © Copyright owned by the author(s) under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike Licence.

关键词： Quantum chemistry

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