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Technische Universität Dresden TechnischeUniversität

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der NonCommercial - eComputing, muenchen.de

University Munich , MTA SZTAKI MTA , Simulation -

tuebingen.de

cup.uni- dresden.de

tuebingen.de Maximilians -

pawlis@ mainz.de

1 Budapest,Hungary

paderborn.de 11 University Mainz University - 14, Germany 14, ,11 - herres- 17

13, 81377 München, Germany München, 81377 13, - - , Germany , 13 Speaker

Brinkmann - richard.grunzke@tu @uni- oliver.kohlbacher - brinkman@uni - sandra.gesing@uni . sonja [email protected] - birke@uni

Street

1 mail: mail: mail: mail: mail: mail: mail: Copyright owned by the author(s) under terms the Commons owned author(s) by the Copyright Creative Attribution the of

55099 Mainz 55099

Zellescher 12Weg E- Sand14, 72076 Tübingen, Germany E- 

er Kohlbacherer Oliv Center Bioinformaticsfor DepartmentComputerof& Science, University of Tübingen E- Performanc High and Services Information for Center KacsukPeter Systems Distributed and Parallel of Laboratory Sand14, 72076 Tübingen, Germany E- Butenandtstr.5 E- André Gutenberg Johannes Grunzke Richard Kende Georg Birkenheuer Georg PaderbornComputing,CenterParallel for Universityof Pa -Pawlis Herres Sonja Department ofChemistry, Ludwig Sandra Gesing Sandra Science, Computer of Department & Bioinformatics for Center A Science Gateway Getting Ready for Serving the Molecular International Warburger Str. 100, 33089 Paderborn, Germany Paderborn, 33089 100, Str. Warburger E- E-

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- and 13 BUS (Scientific gateway Based Support) gateway (Scientific User andBUS ER project(EuropeanDesktopEDGI GridInitiative). - @ patrick.schaefer [email protected] @ krueger - ralph.mueller [email protected] - Street : oSGrid intends to address the international community by participating in the EU the in participating by community international the address to intends oSGrid

The project MoSGrid (M MoSGrid project The gateway supporting the community w community the supporting gateway modeling, modeling, intuitiveuser interfacesfor sophisticated tools,specialized workflows, distributedand Curre repositories. fields related to chemistry and bioinformatics located in Germany. However, the underlying underlying the However, Germany. in located bioinformatics and chemistry to related fields securityinfrastructureis M SCI Research Community EU de 30 March, 2012 - mail: mail: mail: mail: mail Copyright owned by the author(s) under terms the Commons owned author(s) by the Copyright Creative Attribution the of

Laboratory of Parallel and Distributed Systems Distributed and Parallel of Laboratory Ken 26  Conference Technical Second EMI / 2012 Forum Community EGI Germany Munich,

E- ZuseInstitute Berlin Germ Berlin, 14195 7, Takustraße Thomas Steinke ZuseInstitute Berlin Germany Berlin, 14195 7, Takustraße Ralph MüllerRalph Computing, Performance High and Services Information for Center Schäfer Patrick E- Jens Krüger Center Bioinformaticsfor Department Computerof& Science, University of Tübingen Miklos Kozlovszky Miklos Sand14, 72076 Tübingen, Germany E- Zellescher 12Weg E- E-

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-related part and the domain ying The The MoSGrid science gateway empl The MoSGrid project MoSGrid The Molecular simulations novel provide other projects on the on projects other security users so that they have access to the services of theMoSGrid science gateway. In the second - domain develops and further communities user international to links forges MoSGrid part, related services. change, invoke, and monitor workflows and share them via repositories. Currently, repositories. via them share and workflows monitor and invoke, change, gateway interface of the (e.g., for Gromacs services bywhich interoperation among classical services and desktop grids, clouds and clusters, unique web serv integration the of grid middleware UNICORE gUSE, XtreemFS WS-PGRADE, Furthermore, and the cloud system MoSGrid file project. were extended supp to scale. They have to gateway will be offeredas open UNICORE Minor- Shibboleth changes are nece for ssary management underl employing them via them employing community simulation molecular infrastructure also allows authenticationvia MyProxy interfaces. background. gateways. foreign middlewares. thelack of graphical simulations and for predicting the most promising ones. Only these Only ones. promising most the predicting for and simulations . function design. drug process example, datafor on a large scale via design, DCIs. Drug expensiv complexanalyzed underlying inwet laboratories. the of and tools However, the of the usability infrastructureis often are methods implemented 1. Introduction A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A PoS(EGICF12-EMITC2)050

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oss organi oss workflows will be developed together with the communities and regular regular and communities the with together developed be will workflows support of communities ancement communities of of the support a maximum number of systems that are involved in the authentication process. A process. authentication the in involved are that systems of number a maximum

manually conduct further authentication conduct processesmanually . facilitatesthe use of various EuropeanGrid infrastructures. Furthermore, additional

] affects To ensure con [14 and the proxy certificate grants access to all systems the initiating user SAML assertions. These contain information about the issuer, the subject, the duration of of duration the subject, the issuer, the about information contain These assertions. SAML

Nowadays, there are two kinds of certificates to support the users:user certificates , The enh SAML, a standard framework for single sign The collaboration with SCI The collaboration The security features of a science gateway are The securityof grid most Security Infrastructures need to

ers’ computers authentication procedure authentication gateway generated bya proxy server from server -relateddomain features. 2.1 are each correlated with users, services, and servers. The European part of this structure is the Policy Management 9 [1 Authority) Management Policy Grid (European EUGridPMA (PMA) Authority country fosters the structure via national PMAs. Security Infrastructure) [ 2. Background A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A EDGI featuresand planned. are workshops community international DCIs since their security processes rely on the distinguished names in the certificates. These with user each for unique not using validity, and environments grid in delegation trust of second concept widespread DCIs. infrastructureshave communities, to applications, or to science gateways. Robot certi infrastructure of its science gateway. is not only transferred via the network with its private key, but also stored in the proxy proxy the in stored also but key, private its with network via the transferred only not is Proxy servers are us between grid projects on the international level ensures unique and secure authenticat secure and unique ensures level international on the projects grid between which allows users to authenticate just once and gain access to all connected systems without the , and user a of on behalf act to [17 on X.509 relies X.509 managing for guidelines and policies on common established been has structure certificatesacr PoS(EGICF12-EMITC2)050

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and authentication for requirements rrently, no standard has evolved for cloud inf for cloud evolved has standard no rrently, -source software Shibboleth. Thelatter provides federated and instead authentication user for Shibboleth on rely to adapted . is widely used ]

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cates. SAML assertion A survey by EGI Community management includes collecting workgroups interested in molecular in molecular interested workgroups collecting includes management Community In order to design a user a design to order In fi Community Management

ive users is urgently needed. Therefore, MoSGrid organizes at the moment 120 users from ased on simplified forcefields verage scalability SAML assertions ToolkitSAML in Globus infrastructures infrastructures like the open scalable access to DCIs and A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A grid infrastructure [23 infrastructure grid Amazon EC2 [24 EC2 Amazon depends on vendors the and institutes offering accessto the DCIs for DCIs InSPIRE project certi 2.2 infrastructure can be easily dynamics (e.g., via Shibboleth).(e.g., Since the MoS X.509certi simulation into suited subgroups. Chemists are not a homogeneous user group but can be can but group user homogeneous a not are Chemists subgroups. suited into simulation “quantum domain lation method. The simu on the depending domains several into subdivided chemistry the most prominent codes are Gaussian, and are codes [27], NWChem prominent the most a scalability v) finally, the desired workflows are highly depending on the domains and simulation codes. All All codes. simulation and domains the on depending highly are workflows desired the finally, v) such a managing when account into taken be to have requirements and needs detailed these community. combined CADDSuite of requirements different very the consider to demands community one within them managing the three domains: i) the i MD a submitting for files small of group complex more the and lines some of file input QM simulation; ii) analogue, MD simulation a yields 100 MB up toseveral GB whereas a QM calculation g between the needed storage time; iv) some QM calculations such as optimisations allow to be restarted, some frequency calculations are long b act the three domains. In the early project phase requirement analyses have been performed. With t in being now MoSGrid community management canalizes the feedback and disseminates actual developments back to PoS(EGICF12-EMITC2)050

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Domain ]

36 information 2.3 workflows deleting or aborting to monitoring, and invoking over changing, and creating from on diverse DCIs. Theyparamet intuitive allow executables. Furthermore, existing workflows can be shared via a repository. MoSGrid The science gateway has been extended (IDB) of UNICORE, which fosters to select available tools on selected UNICORE resources. Users are relieved from uploading Virtual Toolkit [ Toolkit Virtual in the targeted domains; domains; targeted the in MoSGrid Security Infrast Security 3. MoSGrid A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A the community. The dissemination isaccomplished via regular newsletters, the webpage, conference acti interfaces are tailored especially to the parameters for a workflow in each domain and visualiz allow of the involved infrastructure involved the of the users by automatically selected tool. In the fieldof molecular simulations, there are some standard formats available like PDB (Protein Data Bank) [ stringentl facilities are depicted as the base layer. They represent accessible to the science gateway high The following layer. on the top consists of the gUSE services and XtreemFS. They enable access to compute resources and the underlying storage. The grid middleware layer includes the UNICORE middleware. It enables access to workflows. However, they provide fil provide they However, workflows. [ various molecular simulation molecular various overcome small enable to and tools applied the of independent representation data conversion between different jobs. jobs. different between conversion PoS(EGICF12-EMITC2)050

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the creation process is designed for the certificate to not leave the user

-PGRADE provides graphical ways to create, and monitor modify, submit, re-use, WS The access control inside the science In MoSGrid

ateway. Additional the UCC (UNICORE commandline client) [4 UNICORE grid middleware through configurable registries. The gUSE services provide the the provide services gUSE The registries. configurable through middleware grid UNICORE workflows in data workflows, managing for services underlying underlying DCI infrastructure. The token is generated by a certificate portlet of WS , happen to that For shared between users via a local repository. The is user enabled to easily interact with computational workfl computational The dependencies. data and control on their based order defined a in steps connected of user has further rights, from simple viewing of public of viewing simple from rights, further has user g based authorization and login procedures via name and name via procedures Tomcat,login whichand also offers authorization role -based and community, organization, like attributes role by adding these extends Liferay password. imple to attributes these uses MoSGrid group. advanced users, consortium users, developers, and administrators. Depending on the role, which is based on the Servlet 2.5 [41] 2.5 Servlet on the based is which A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A assertions for authentication. The user needs to generate a SAML assertion via the certificate with UN to to be able interact submitter UNICORE portlet for the the job characteristics via the job description language JSDL Language) gUSE interact with grid middle sensitive, using an applet running in the user the in running applet an using security models. generated , a job submitting When nodes. of number PoS(EGICF12-EMITC2)050

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is S for the basis of its distributed data data distributed of its S for the basis BUS and ER -

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results and molecularstructures ina repository into In MoSGrid other services.

oriented -oriented 8 , the PROSIM protein docking community protein, the PROSIM docking ] 6 Grid Community Community Grid 4 [

withthreethe projects -specific paths of applications.This way only the application

coordinated further development further coordinated ateway uses XtreemF easily integrated g n efficient, object files. files.

-science Grid cience , Bio positories. It intends to support a toolset for a generic a for toolset a support to intends It positories. ] distributed 5 ture of science gateways. Thisleads to provisionof advanced services better [4

to be known. To integrate gUSE functionality into domain specific portlets specific domain into functionality gUSE integrate To known. to be can be directly referenced in workflows. This relieves the science g

portlets to easily interact with gUSE, its services, and makes use of the gUSE security needs The MoSGrid s SCI-BUS focuses on the The willingness to share tools and workflows Several communities from a number in SCI a participate from of application communities fields Several Contributions viaContributions SCI-BUS

neric application names to site to names application neric -related domain of tools anddevelopers workflows to concentrate on the specific demands, whereas, general developments (e.g., security)be can completed by partnerswho are working infrastruc on the offeringre portlet tailored to users’ the needs and supporting innovation and efficiency inthe scientific discovery process. 4.1 ge which interface, programming a provides It (ASM). Module Specific Application the provides allows mechanisms. This makes it much easier for developers to provide well transfers. It also allow being s handling directly global namespace, good scalability, replication features, and it efficiently handles extensive fi secure portlets for the users. is a XtreemFS management. extended to support SAML assertions. XtreemFS can be accessed via a dedicated portlet, a Java API, or with a new URL schema directly via UNICORE.With the URL schema files in XtreemFS developers services of for the communities can also profit the from synergies. Theycan -related workdomain wellas as general develop coordinate collaboration and in participation Molecular Simulation Community Simulation Molecular the International 4. Addressing A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A cluster on the executed is IDB the in defined name virtual organization(VO) LifeScience after they have published them or own a patent. We assume that researchers of the other communities would agree to share data in a repository at a similar rate. COMPCHEM virtual user communities. The close collaboration between these communities allows the exchange of experiences, workflows, results, and molecular structures. Thus, they can benefit t on calculating time spending without other each from repeating unsuccessful simulations. The data is sensitive and the analysis of molecular data on a MoSGrid the in survey a of output The large scale expensive. is and time -consuming their share would 70% that shows community MoSGrid represent the life sciences. Partners of SCI PoS(EGICF12-EMITC2)050

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n be exported in XML format XML in exported can be A further enhancement meets the requirement for visualization and i Via the participationVia in SCI and is developed for dy for developed is and

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which made available inthe science gateway and to the workflows. This concept ensures that it can be adaptedto other science gatewayswith different external data resources and schemata. molecular the simulation support will results. editor A 3D molecule a will support will externalengine search data the resources on MSML. Furthermore, browsers and is be evaluated and a fitting one will be fitting a and evaluated be [5 ies ontolog schemata and supports the users to find appropriate workflows and results their for specific research. three domains quantum chemistry, molecular dynamics, and docking supported in the science science the in supported docking and dynamics, molecular chemistry, quantum domains three gateway. A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A -specific science domain of development the for used be can which technology, gateway gateways forvarious typesof user commu evolvements will be published and disseminated as best the MoSGrid science gateway, on the Liferay PoS(EGICF12-EMITC2)050

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major computational chemistry domains domains chemistry computational major s the contact point with the MoSGrid MoSGrid the with point contact the s will be set up where two of them serve as t workflowswill create a critical ofmass investigate data interoperability data investigate very large number of userssimultaneously s use

European the into on enlargement work molecule 10 will organize two MoSGrid specific workshops to e the three

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mulation platform, which will enable convenient usage of the the applications. of usage convenient enable will which platform, mulation cycle of data analysis and to promote its its a promote to Fig. (see 3) and platform simulation Firstly, three MoSGrid science gateways investigation of of avail investigation

] sharing and to and sharing workflow promote to

5 [5 -flowconcentrates onworkflow interoperability and data sharing.aimsto It create a In the area of workflow sharing it targets different research communities that use The expected growthof the community will be with met the setup of several gateway The project is tightly connected with the national grid infrastructures through EGI.eu, EGI.eu, through infrastructures grid national the with connected tightly is project The It is also planned to conduct a s a conduct to planned also is It ER interoperability will be gathered and protocols and standards that support interoperability interoperability support that standards and protocols and gathered be will interoperability mely large numbers of jobs. up. In such cases the load balancing among the gateways should be solved concerning both both concerning solved be should gateways the among balancing load the cases such In up. Contributions viaContributions ER gateway.

odules for the visualization of molecules based on ChemDoodle Web components have been been have components Web on ChemDoodle based molecules of visualization the for odules cience gateway A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A MoSGrid’s workflows to run their experime their run to workflows M intointegrated portle a Sciences and (Life Sciences (HELIO), Life (MoSGrid), Heliophysics Chemistry Computational to applications their porting in supported be to going are Grid communities Community). These the SHIWA si within the MoSGrid community and identify which applications supported by the MoSGrid MoSGrid the by supported applications which identify and community MoSGrid the within s instances to foster good response times editor inscience the gateway allows not only graphical interaction bythe user the whole life publications. for the analyz will MoSGrid of partners involved ChemDoodle Web components [5 components Web ChemDoodle from thefrom primary gateway. 4.2 community SHIWA disseminate and discuss the ported applications. A whichwill help to involve further majorresearch communities.The research communities will select pilot workflows todemonstrate how to develop, use, computational chemistry community computational chemistry repository. workflow a in them and publish platform simulation the to workflows pilot these experiment in platform simulation the from workflows use to how show will This modify them to create own workflows. The pilo communities. between and inside sharing workflow enable and promote to workflows MoSGrid the of community as well Requirements as back the user interface and the backend. case of In the user interface the main goal is to reduce response time even if very large numbers of users simultaneously use the gateway. In case of gateways the of one when jobs of management the distribute evenly to is goal the backend, the is overloaded by several large parameter sweep applications that requiremanagement the of extre data PoS(EGICF12-EMITC2)050

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high number of available resources, they are perfectly suited to serve batch jobs. ems ems are beneficial for twodifferent use cases. The first case is use to implement a typically the EDGI aim

The EDGI architecture of allows[59] combination the DG syst and and -support even after EDGI’ International Desktop Grid Federation Contributions viaContributions EDGI

ese canese 4.3 A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A will be researched. The study will make recommendations on how tobest achieve data interoperability resources from desktop computers. Due to the distributed and loosely coupled architecture of architecture coupled loosely and distributed the to Due computers. desktop from resources DGs user Th communities in communities the necessary desktop grid software components practice, the supported desktop grids are built built are grids desktop supported the practice, grids to a new extremely large desktop grid suitable even for very heavy users. To reach this inational goal, the different mult infrastructures with their own technologies andsoftware stacks have to be integrated. EGDI has developed software bridges to allow interoperability to some of the important most service grids including UNICORE, ARC [60], and gLite Fig. (see 4). The molecular simulations include extensive parameter studies and molecular simulation community toprocess their data on a large scale. desktop gridon already available computers in a company get cheap resources within the secure environment and use them as The second case use is to contribute own, private resources for popular projects. A well example in this scope is the seti@home project PoS(EGICF12-EMITC2)050

DG DG DG ens up the possibility d other life-sciences- volunteer volunteer institutional Cloud-based to arbitrary grid resources for grid resources to arbitrary Ministry of Education and Research e gateway technology that will provide Sonja Herres-Pawlis Herres-Pawlis Sonja about 120 German users. However, the about 120 German users. However, fluence workflow interoperability, data ns of software packages for the molecular ns of software packages EDGI with the integrated tools and workflows as with the integrated tools and workflows ity workshops will bring together users, enNebula [62], Eucalyptus [63], or OpenStack [63], or OpenStack [62], Eucalyptus enNebula a strong focus on the integration of promising a strong focus on 3GBridge international community. The design of the ys. The soon starting project ER-flow and the sources run short, it is additionally possible to possible short, it is additionally sources run by the European Commission's 7th Framework and partners of the communities will further d the software will be provided as open-source partners of MoSGrid and EDGI are integrating partners of MoSGrid

Additionally, MoSGrid an related communities and op

12

Adapter Adapter Adapter ) [61] is an abstraction layer abstraction layer ) [61] is an ids on the European level. ARC gLite UNICORE Figure 4: The EDGI Software Infrastructure Figure 4: The EDGI Software Infrastructure This work is supported by the German User ARC User User gLite

SCI-BUS will advance a generic-purpose scienc Currently, the MoSGrid community consists of Currently, the MoSGrid community Interface Interface Interface UNICORE under project grant #01IG09006 (MoSGrid) and Acknowledgements science gateway is open for international use an access to DCIs and their services in Europe. related communities contribute to the project develop these gateways. Several user commun MoSGrid science gateways and its infrastructure MoSGrid science gateways and its well as generated results are valuable for the software. developers, and providers of the science gatewa collaboration with EDGI forges links to more for the molecular simulation community to in interoperability, and desktop gr 5. Summary and Outlook A Science Gateway for the Molecular Simulation Community Simulation Molecular for the Gateway A Science (3G-Bridge Bridge Generic Grid-Grid job submissions. If the available desktop grid re desktop grid If the available job submissions. Op are managed by cloud resources that integrate the grid adoption, EDGI has [64]. In addition to application repository.Here, programs into a DG Gromacs via UNICORE in DGs. Further integratio Gromacs via UNICORE are planned. simulation community PoS(EGICF12-EMITC2)050

13 , in , - Pawlis - IFIP IFIP

95, -

. ion:

, ISSN 4319ISSN , -

. . SonjaHerres (2004).

InSPIRE), #261585 #261585 -InSPIRE), in proceedingsin (2004) Concurrencyand

.

A Science Gateway for for Gateway Science A . Federated Security: The Verlag (LNCS 3779):2 (LNCS Verlag

- Pfefferkorn, P. Schäfer, T. T. Schäfer, P. Pfefferkorn, 5324 0634(2008). - bus.eu/ UserGuide.pdf 2011) - project.org/caddsuite - ( -

3 . - , Book of,Abstracts, Book pp. 94 465 Springer -261323 (EGI and Theory Chemical of Journal

-

, . Kohlbacher, Kohlbacher, . Concurrency and Computat and Concurrency ISSN1528 -

Oriented Systems, ,

17 GROMACS4: Algorithms for Highly project.eu/

- , - http://www.sci edential Repository for the Grid: MyProxy Grid: the for Repository edential 2060,ISSN 1532 - http://docs.oasis

S. Bergmann, R. Breu, J. M. Daivandy, B. B. Daivandy, M. J. Breu, R. Bergmann, S. ,

http://www.ball

, 27(5):454 ,

, Gaussian, Inc., Wallingford CT Wallingford Inc., Gaussian,

based File Systems Grids, in Systems based File

, - Lindahl 27(4):12

13 http://edgi re re forService - E. (2002). Recent and Future Advancements, JUEL Advancements, Future and Recent

, - EGI User Forum 2011 Forum User EGI and AnOnline Cr 261556 (EDGI), #RI (EDGI), 261556

- , W. Hoehn, and K. Klingenstein, K. and Hoehn, W. , ,20(17):2049 - os.zip - 245(2011).

2.0 -

. Unicore 6 Unicore

familygrid infrastructure,for

ACaseObject for GRADE Portal: a generic workflow system to support user user support to system workflow generic a Portal: GRADE

http://www.mosgrid.de Ratzka, K. Ratzka, Benedyczak, - - Müller R. Packschies, L. Krüger, J. Pawlis, - - - P (SCI-BUS). (2011) vander Spoel, aided Drug Design Suite) Design Drug aided - 23(3):235 , - https://edms.cern.ch/file/722398/1.4/gLite 111, IEEE Press (2001). 447(2008).

, , in proceedings of of proceedings in , EDUCAUSE Quarterly, EDUCAUSE D.

, Gaussian03, Revision C.02 Tenth International Symposium on High Performance Distributed Computing Computing Distributed Performance High on Symposium International Tenth

,435 - /saml/v2.0/saml and W. Ziegler, W. and Balanced, and Scalable Molecular Simulation Molecular Scalable and Balanced,

GRADE portal GRADE - - Future Generation Computer Systems Computer Generation Future Conference on Network and Parallel Computing, Parallel and Network on Conference 4(3)

Kutzner, P , et al., al., , et , pages104 - Globus Toolkit Version4: Softwa C.

A. Eifer, A. Giesler, B. Hagemeier, V. Huber S. Holl, N. Lamla, D. Mallmann, A. S. S. A. Mallmann, D. Lamla, N. Holl, S. Huber V. Hagemeier, B. Giesler, A. Eifer, A. ities, 10) -

BUS (SCientific BUS gateway Based UserSupport) 2952(2010). - - Hess, Hess, S. Tuecke, V. Welch, and J. Novotny, Novotny, J. and Welch, V. Tuecke, S. SCI I.Foster, R. L. Morgan, S. Cantor, S. Carmody S. Cantor, S. Morgan, L. R. gLite 3.2 User Guide User 3.2 gLite EDGI(EuropeanGrid Desktop Initiative) rences

CADDSuite(Computer B. A. Streit, P. Bala, A. Beck A. Bala, P. Streit, A. , V2.0 (SAML) Language Markup Assertion Security Z. Farkas and P. Kacsuk. Kacsuk. P. and Z. Farkas P.Kacsuk, Cesario, E. and Marti, J. Malo, J. Hess, M. Focht, E. Stender, J. Kolbeck, B. Cortes, T. Hupfeld, F.

M.J. Frisch M.J. MoSGrid science gateway , MoSGridscience S. Gesing, P. Kacsuk, M. Kozlovszky, G. Birkenheuer, D. Blunk, S. Breuers, A. Brinkmann, G. G. Brinkmann, A. S. Breuers, Blunk, D. Birkenheuer, G. Kozlovszky, M. Kacsuk, P. Gesing, S.

proceedings of the the of proceedings (HPDC Efficient,Load Computation Computation PracticeExperienceand Demuth, Demuth, Schreiber, A. Schlauch, T. Schuller, B. Romberg, M. Riedel, M. Rambadt, M. Memon, S. Memon,M. Soddemann, T. commun Computation: Practice and Experience and Practice Computation: TheXtreemFS Architecture Shibboleth Approach Shibboleth ISBN90978 816927 7 1 Steinke, A. Szikszay Fabri, K. Warzecha, M. Wewior, and O and Wewior, Warzecha,M. K. Fabri, Steinke,Szikszay A. Simulations Molecular Fels, R. Grunzke, S. Herres S. Grunzke, R. Fels, 0944 open.org/security International (2006).

[12] [13] [5] [4] [8] [10] [7] (SHIWA), and #RI-283481 [6] [9] [11] [15] [14] [3] [2] Refe [1] A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A #RI agreement grant under Programme [16] PoS(EGICF12-EMITC2)050

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.

on Solution for for Solution on . - 2011) ( rid Service ridService SonjaHerres

, 255 2011) (

Ananthakrishnan, B Ananthakrishnan,

2007,TURBOMOLE 453(2011). . - - bra, J. Swails, A.W. Goetz, Goetz, A.W. Swails, J. bra, , ,

.

.

. based Authorization through the the through Authorization based 5th Annual PKI R&D Workshop R&D PKI Annual 5th -

- 23(3):246 , parisonof GridPortlets and OGCE http://www.eugridpma.org/ , 9(4):441 , nalReport.pdf (2011) (1996).

, Von Welch, R Welch, Von 489

. Workshop on Grid Computing Portals Portals Computing Grid on Workshop www.igtf.net/ GridCertLib:SingleA Sign

-

. Computer Physics Communications Physics Computer T T Recommendation X.509

- - open scalable and a comprehensive NWChem: J. Hsieh, G. Cui, D.R. Roe, D.H. Mathews, Mathews, D.H. Roe, D.R. Cui, G. Hsieh, J. , A SecurityInfrastructure A for Computational

A fast flexibleA fast docking methodanusing - ,

, in proceedings in , , http://

, ng - 470 261: ITU

Siebenlist,

(1998) ration andAttribute

. 4 Klebe 14 Biol.

V. Babin, T. Luchko, S. Gusarov, A. Kovalenko, and P.A. P.A. and Kovalenko, A. Gusarov, S. Luchko, T. Babin, V. PracticeExperienceand G.

007- (1988)

http://www.egi.eu/ W.A. de Jo de W.A.

and ,

J.Mol. The Magellan Report on Cloud Computing for Science for Computing Cloud on Report Magellan The Grid portal solutions: a com a solutions: portal Grid

http://www.turbomole.com

IdentityFede 58113- and

- E,

. ) Shibboleth Access for Resources on the National G National the on Resources for Access Shibboleth X.509/en

Fifth International Conference on Information Assurance and Security and Assurance Information on Conference International Fifth

. . 2009 ) Ferrer,C.Sagui, Amazon Elastic Compute Cloud (Amazon EC2) (Amazon Cloud Compute Elastic Amazon (

- , ISBN 1 ISBN , REC- .Keahey, 07 - A GridPortal RobotA Certificateswith Bioinformaticsfor Phylogenetic CCS '98 Proceedings of the 5th ACM conference on Computer and and Computer on conference ACM 5th the of Proceedings '98 CCS 20 341 341 , University ofUniversity , California, San Francisco (2012) - TURBOMOL , ,

andK .

, int/rec/T Telecommunication Union (ITU), (ITU), Union Telecommunication 2007 , 19(12)( ,proceedingsin (2010)

Goode pages 338 pages onal

AMBER 12 AMBER .

s.amazon.com/ec2/

. (European Grid Infrastructure) Grid (European

1489 ,proceedinin gs - //www.nersc.gov/assets/StaffPublications/2012/MagellanFi Barton, J. Basney, T. Freeman, T. Scavo, F. Scavo, T. Freeman, T. Basney, J. Barton, emental constructionalgorithm,

rid Web Applications and Portals, Journal of Grid Computing Grid of Journal Portals, and Applications Web rid R. Barbera, G. Andronico, G. Donvito, A. Falzone, J.J. Keijser, G. La Rocca, L. Milanesi, G. P. P. G. Milanesi, L. Rocca, La G. Keijser, J.J. Falzone, A. Donvito, G. Andronico, G. Barbera, R. C.Zhang, Kelley,I. and G.Allen. X. D. Wang, M. Jones, J. Jensen, A. Richards, D. Wallom, T. Ma, R. Frank, D. Spence, S. Young, Young, S. Spence, D. Frank, R. Ma, T. Wallom, D. Richards, A. Jensen, J. Jones, M. Wang, D. X. , Lengauer T. Kramer, B. Rarey, M. R. Murri, P. Z. Kunszt, S. Maffioletti, and V. Tschopp, Tschopp, V. and Maffioletti, S. Kunszt, Z. P. Murri, R. AmazonWebServices, University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989 GmbH, Karlsruhe Forschungszentrum and Karlsruhe of University D.A. Case, T.A. Darden, T.E. Cheatham, III, C.L. Simmerling, J. Wang, R.E. Duke, R. Luo, R.C. R.C. Luo, R. Duke, R.E. Wang, J. Simmerling, C.L. III, Cheatham, T.E. Darden, T.A. Case, D.A. IGTF (The International Grid Trust Federation) Trust Grid International (The IGTF T. EUGridPMA (European Grid Policy Management Authority) Management Policy Grid (European EUGridPMA I. Foster, C. Kesselman, G. Tsudik, and S. Tuecke, and Tsudik, G. Kesselman, C. Foster, I. M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. J. Wang, D. Dam, van H.J.J. Straatsma, T.P. Kowalski, K. Govind, N. Bylaska, E.J. Valiev, M. , , (DOE) Energy of Department US Internati EGI ttp://aw

2006) Maggi, andS. Vicario, Computation: and Concurrency Analyses, incr (GCE2005) Concurrency and Computation: Practice & Experience Experience & Practice Computation: and Concurrency C. Devereux, and N.l Geddes, Geddes, N.l and Devereux, C. (SARoNGS) Globus Toolkit, Shibboleth, GridShib, and MyProxy and GridShib, Shibboleth, Toolkit, Globus Baker,M ( G 2, volume GmbH, since since GmbH, Walker, W. Zhang, K.M. Merz, B. Roberts, S. Hayik, A. Roitberg, G. Sea G. Roitberg, A. Hayik, S. Roberts, B. Merz, K.M. Zhang, W. Walker, T. Brozell, Wu, S.R. X. Liu, J. Wolf, R.M. Vanicek, J. Paesani, F. Wong, K.F. Kolossvai, I. M. Wang, J. Ye, X. Cai, Q. Gohlke, H. Steinbrecher, M.G.Seetin,R. Salomon Kollman, communications security communications Grids Nieplocha, E. Apra, T.L. Windus, Windus, T.L. Apra, E. Nieplocha, simulations molecular scale large for solution source 1477 h http: http://www.itu.

[31] [32] [23] [30] [22] [24] [28] [29] [18] [21] [19] [20] [27] [25] A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A [17] [26] PoS(EGICF12-EMITC2)050

172 172

Pawlis

- Vine WeNMR: WeNMR: doc/ - Realism

rs, G. G. rs, International 6.0 ,11(2):161 - ProSim: ProSim: -

- 1737(2003). , 819/paper4.pdf - SonjaHerres

. International Beilstein protein docking approach approach docking protein - 125,1731 -

(2010)

.

ws.org/Vol - , in proceedings proceedings in , 85 - ceedings ceedings , CEUR Workshop Proceedings, Proceedings, Workshop , CEUR protein rt.php

rne, and J. Westbrook, J. and rne, pro fic and Engineering Communities Communities Engineering and fic Pfefferkorn, and O. Kohlbacher, Kohlbacher, O. and Pfefferkorn, in , pp. 61 pp. , , , http://ceur , ,

Life2011) , and P. Greenwell AfroughP. and , . -

onal Workshop on Science Gateways for Life Life Gateways Sciencefor on Workshop onal B. 4/index.html

http://tomcat.apache.org/tomcat ,

, HADDOCK: a a HADDOCK:

2007) . (

)

.

Internati

. 846 Ferreira, G. van der Schot, S. J. de Vries, C. Schmitz, J. J. Schmitz, C. Vries, de J. S. Schot, der van G. Ferreira, 15 ) 2005 - ( - Müller R. Wewior,

. Weingarten

2011 ):845- ( N.

http://compchem.unipg.it/sta

, , Apache Tomcat Apache M.J.J. Bonvin, Bonvin, M.J.J. (2011) http://www.unicore.eu/unicore/architecture/client

,25(8 , , N.Loureiro http://lsgc.org/en/ roceedings proceedings n i dA. , , CEURWorkshop Proceedings, , , 2.1 Pages JavaServer Java ServletJava 2.5Specification

, , Specification (JSDL) Language escription Terstyanszky, http://www.liferay.com 819/paper8.pdf friendly molecularmodelling package

-

, - Bioinformatics:SugarsofBits ‘n’Bytes Boelens an Boelens

http://www.swissbiogrid.org/ , G. G. ,

ware Foundation, Life 2011), - Kiss Liferay Nature biotechnology Nature T.

ws.org/Vol Enabled Resources Support, Scalable Computing: Practice and Experience and Practice Computing: Scalable Support, Resources Enabled - Pawlis, P. Kacsuk, M. Kozlovszky, J. Krüger, L. Packschies, P. Schäfer, B. Schuller, J. J. Schuller, B. Schäfer, P. Packschies, L. Krüger, J. Kozlovszky, M. Kacsuk, P. Pawlis, - - Towards Portal Based Production Solutions for Scienti for Solutions Production Based Portal Towards

http://jmol.sourceforge.net/ - Job SubmissionD

. , , Science Grid, Science - Heindl, LifeScienceGrid Community Java Community Process, Community Java UNICORECommandline Client Inc. Liferay, Liferay, Inc. A. Anjomshoaa, F. Brisard, M. Drescher, D. Fellows, A. Ly, S. McGough, D. Pulsipher, and A. A. and Pulsipher, D. McGough, S. Ly, A. Fellows, D. Drescher, M. Brisard, F. Anjomshoaa, A. T. A. Wassenaar, M. van Dijk, Dijk, van M. Wassenaar, A. T. The Apache Soft Apache The D. Szejnfeld, P. Dziubecki, P. Kopta, M. Krysinski, T. Kuczynski, K. Kurowski, B. Ludwiczak, T. T. Ludwiczak, B. Kurowski, K. Kuczynski, T. Krysinski, M. Kopta, P. Dziubecki, P. Szejnfeld, D. Java Community Process, Process, Community Java H. M. Berman, K. Henrick, H. Nakamura, J. Markley, P. E. Bou E. P. Markley, J. Nakamura, H. Henrick, K. Berman, M. H. Fels, G. Brinkmann, A. Breuers, S. Blunk, D. Birkenheuer, G. Balasko, A. Grunzke, R. Gesing, S. C. Dominguez, R. Dominguez, C. Jmol

COMPCHEMVirtual Organization H.

Bio

2011) 2011). development of user a of development Symposiumon Glyco - van der Zwan, R. Boelens, A. Giachetti, L. Ferella, A. Rosato, I. Bertini, T. Herrmann, H. R. A. A. R. H. Herrmann, T. Bertini, I. Rosato, A. Ferella, L. Giachetti, A. Boelens, R. Zwan, der van Doreleije F. J. Vranken, F. W. Schwalbe, H. Güntert, P. V. Jaravine, Bagaria, A. Jonker, C. Laue, D. E. Ionides, J. Fogh, R. Svergun, I. D. Kikhney, A. Franke, D. Vuister, W. G. Vriend, Bonvin, M.J.J. A. Frizziero, E. Mazzucato, M. Pra, Dal S. Badoer, S. Verlato, M. Spronk, , Grid the on Biology Structural Savva, ( aboutPDB, http://www.ggf.org/documents/GFD.56.pdf http://jcp.org/aboutJava/communityprocess/final/jsr245/index.html layer.php#anchor_ucc http://jcp.org/aboutJava/communityprocess/mrel/jsr15 http://ceur Sciences(IWSG Toolkit withGrid Piontek, D. Tarnawczyk, M. Wolniewicz, P. Domagalski, J. Nabrzyski, and K. Witkowski, Witkowski, K. and Nabrzyski, J. Domagalski, P. Wolniewicz, M. Tarnawczyk, D. Piontek, based on biochemical and/or biophysical information, J. Am. Chem. Soc. Chem. Am. J. information, biophysical and/or biochemical on based Herres S. Fabri, M. Szikszay A. Steinke, Schuster,T. Granular Security for a Science Gateway in Structural Bioinformatics Structural in Gateway Science a for Security Granular Workshop on Science Gateways for Life Sciences(IWSG Life for Gateways Science onWorkshop (

[48] [45] [47] [35] [46] [40] A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A [33] [42] [43] [41] [39] [44] [37] [38] [36] [34] PoS(EGICF12-EMITC2)050

-

495 - The , , Pawlis X. - n - i

, (2011). Future Future

, , nänen,

ledge

.

in proceedings in .

) (VLDB'2003) SonjaHerres

2009) ( . .

2009 The Know The 22

- . , , 240(2011). - 131( - (2001)

Verlag, London, UK, 477 UK, London, Verlag, 29 Volume -

- ). 9thIEEE/ACM International

Towards a powerful European DCI DCI European powerful a Towards

2010 , pages 124 pages , Springer Virtual Infrastructure Management in in Management Infrastructure Virtual

semantic search engine for XML engine for search semantic ,

1103( n Approach with OPENGL Primer Package Primer OPENGL with Approach n (2010).

,vol. 13, no.5, pp. 14

, Vol, 9, No 2, pp. 219 Interoperability ofBOINC and EGEE in proceedingsin

Dow , Foster I. 776 -

XSEarch:a http://web.chemdoodle.com/

and , , osi,Z.and Balaton, 16

iv, Desktop GridsOpening up UNICORE. to pp.771 -

Based XXL Search Engine for Querying XML Data with with Data XML Querying for Engine Search XXL Based ,

workflow.eu Sag https://www.khronos.org/registry/webgl/specs/1.0/ no.8, pp.1092 - -

. . , , 12 Ontology mapping: the state of the art the of state the mapping: Ontology 26,

Torun, Polan, Forschungszentrum Jülich GmbH GmbH Jülich Forschungszentrum Polan, Torun,

,

8th International Conference on Extending Database Database Extending on Conference International 8th and G. Gombás, G. and ,

, A. , Cs. Mar . 76 (2003) ComputingSystem,

- Hall, Inc., Upper Saddle River, NJ, USA NJ, River, Saddle Upper Inc., Hall, - The Index- Brinkmann, Brinkmann, - ,Vol.

. 31 - A 1 (2003)

Kanza, and Y pp.67 Journalof Grid Computing

. , roceedings roceedings , , and 56 p Schorlemmer - http://www.shiwa Weikum, Weikum, , , n

. Kočan, A. Konstantinov, B. Kónya, I. Márton, B. Mohn, S. Möller, H. Müller, Müller, H. Möller, S. Mohn, B. Márton, I. Kónya, B. Konstantinov, A. Kočan, . i . , 18(1): ,

M. WebGLSpecification Source Cloud Source , vol. , 65, numbers 11 - generation ARC middleware, Annals of Telecommunications "Towards market "Towards Telecommunications of Annals middleware, ARC generation - Kovacs, ChemDoodle Web Components Web ChemDoodle

http://setiathome.berkeley.edu/ http://openstack.org/ Mamou, Y Mamou, .

, , 29th international conference on Very large data bases bases data large Very on conference international 29th , , R. Wolski, C. Grzegorczyk, G. Obertelli, S. Soman, L. Youse, and D. Zagorodnov, Zagorodnov, D. and Youse, L. Soman, S. Obertelli, G. Grzegorczyk, C. Wolski, R. . , anking (2nded.). Prentice

InteractiveComputer Graphics: ATop

http://desktopgridfederation.org/ , ,

bibliothek, Verlag, (2011). Verlag, bibliothek, . The next ration ComputerSystems Keller,J enStack

Angel, Theobald and G and Theobald Kalfoglouand .

Cohen, J Cohen,

. iChemLabs, Op IDGF E. D.Nurmi, M seti@home P. Kacsuk, J. Kovacs, Z. Farkas Z. Kovacs, J. Kacsuk, P. J. Johansson, D. Grønager, M. Frågåt, T. Ellert, M. Dóbé, P. Cernak, J. Cameron, D. Appleton, O. Z. Farkas, P. Kacsuk, Z. Balaton, Balaton, Kacsuk,Z. P. Farkas, Z. The project SHIWA roceedings Khronos Group, A. Y.

B. Sotomayor, R. S. Montero, I. M. Llorente, Llorente, M. I. Montero, S. R. Sotomayor, B.

S

RelevanceR '02) (EDBT Technology Database in Advances Technology: (2002) EngineeringReview p Private and Hybrid Clouds, IEEE Internet Computing Internet IEEE Clouds, Hybrid and Private VLDB Endowment 45 Endowment VLDB 2ndEdition - Open Eucalyptus Symposiumon Cluster Computingand Grid, the CCGRID'09 UNICORESummit 2011 Gene Zentral based on Desktop Grids Desktop on based Jönemo, J. Kleist, M Kleist, J. Jönemo, Zhou, Z. Nagy, J .Nilsen, F. Ould Saada, K. Pajchel, W. Qiang, A. Read, P. Rosendahl, G. Rőczei, M. M. Rőczei, G. Rosendahl, P. Read, A. Qiang, W. Pajchel, K. Saada, Ould F. .Nilsen, J Nagy, Z. Wää A. Toor, S. Taga, A. Szalai, F. Stefán, P. Smirnova, O. Andersen, Skou M. Savko, orientedClouds"

[52] [50] [51] [54] [64] [63] [62] [57] [53] [59] [60] [61] [56] [58] A Science Gateway for the Molecular Simulation Community Simulation Molecular the for Gateway Science A [49] [55]