Matches in SemOpenAlex for { <https://semopenalex.org/work/W2093765535> ?p ?o ?g. }
Showing items 1 to 90 of
90
with 100 items per page.
- W2093765535 endingPage "589" @default.
- W2093765535 startingPage "576" @default.
- W2093765535 abstract "E-science infrastructures are becoming the essential tools for computational scientific research. In this paper, we describe two e-science infrastructures: Science and Engineering Applications Grid (SEAGrid) and molecular modeling and parametrization (ParamChem). The SEAGrid is a virtual organization with a diverse set of hardware and software resources and provides services to access such resources in a routine and transparent manner. These essential services include allocations of computational resources, client-side application interfaces, computational job and data management tools, and consulting activities. ParamChem is another e-science project dedicated for molecular force-field parametrization based on both ab-initio and molecular mechanics calculations on high performance computers (HPCs) driven by scientific workflow middleware services. Both the projects share a similar three-tier computational infrastructure that consists of a front-end client, a middleware web services layer, and a remote HPC computational layer. The client is a Java Swing desktop application with components for pre- and post-data processing, communications with middleware server and local data management. The middleware service is based on Axis2 web service and MySQL relational database, which provides functionalities for user authentication and session control, HPC resource information collections, discovery and matching, job information logging and notification. It can also be integrated with scientific workflow to manage computations on HPC resources. The grid credentials for accessing HPCs are delegated through MyProxy infrastructure. Currently SEAGrid has integrated several popular application software suites such as Gaussian for quantum chemistry, NAMD for molecular dynamics and engineering software such as Abacus for mechanical engineering. ParamChem has integrated CGenFF (CHARMM General Force-Field) for molecular force-field parametrization of drug-like molecules. Long-term storage of user data is handled by tertiary data archival mechanisms. SEAGrid science gateway serves more than 500 users while more than 1000 users use ParamChem services such as atom typing and initial force-field parameter guess at present." @default.
- W2093765535 created "2016-06-24" @default.
- W2093765535 creator A5009700563 @default.
- W2093765535 creator A5027685680 @default.
- W2093765535 creator A5038263103 @default.
- W2093765535 date "2014-07-01" @default.
- W2093765535 modified "2023-09-27" @default.
- W2093765535 title "E-science infrastructures for molecular modeling and parametrization" @default.
- W2093765535 cites W1965092590 @default.
- W2093765535 cites W1981021420 @default.
- W2093765535 cites W1995912094 @default.
- W2093765535 cites W2017395601 @default.
- W2093765535 cites W2019465613 @default.
- W2093765535 cites W2022950330 @default.
- W2093765535 cites W2033952216 @default.
- W2093765535 cites W2035817174 @default.
- W2093765535 cites W2037132270 @default.
- W2093765535 cites W2063877116 @default.
- W2093765535 cites W2064753768 @default.
- W2093765535 cites W2099137552 @default.
- W2093765535 cites W2111917512 @default.
- W2093765535 cites W2111996486 @default.
- W2093765535 cites W2112147882 @default.
- W2093765535 cites W2150981663 @default.
- W2093765535 cites W2162166182 @default.
- W2093765535 cites W2323439927 @default.
- W2093765535 doi "https://doi.org/10.1016/j.jocs.2014.01.005" @default.
- W2093765535 hasPublicationYear "2014" @default.
- W2093765535 type Work @default.
- W2093765535 sameAs 2093765535 @default.
- W2093765535 citedByCount "86" @default.
- W2093765535 countsByYear W20937655352014 @default.
- W2093765535 countsByYear W20937655352015 @default.
- W2093765535 countsByYear W20937655352016 @default.
- W2093765535 countsByYear W20937655352017 @default.
- W2093765535 countsByYear W20937655352018 @default.
- W2093765535 countsByYear W20937655352019 @default.
- W2093765535 countsByYear W20937655352020 @default.
- W2093765535 countsByYear W20937655352021 @default.
- W2093765535 countsByYear W20937655352022 @default.
- W2093765535 countsByYear W20937655352023 @default.
- W2093765535 crossrefType "journal-article" @default.
- W2093765535 hasAuthorship W2093765535A5009700563 @default.
- W2093765535 hasAuthorship W2093765535A5027685680 @default.
- W2093765535 hasAuthorship W2093765535A5038263103 @default.
- W2093765535 hasConcept C115903868 @default.
- W2093765535 hasConcept C120314980 @default.
- W2093765535 hasConcept C136764020 @default.
- W2093765535 hasConcept C169468491 @default.
- W2093765535 hasConcept C177212765 @default.
- W2093765535 hasConcept C187691185 @default.
- W2093765535 hasConcept C2524010 @default.
- W2093765535 hasConcept C33923547 @default.
- W2093765535 hasConcept C35578498 @default.
- W2093765535 hasConcept C41008148 @default.
- W2093765535 hasConcept C70429105 @default.
- W2093765535 hasConcept C77088390 @default.
- W2093765535 hasConceptScore W2093765535C115903868 @default.
- W2093765535 hasConceptScore W2093765535C120314980 @default.
- W2093765535 hasConceptScore W2093765535C136764020 @default.
- W2093765535 hasConceptScore W2093765535C169468491 @default.
- W2093765535 hasConceptScore W2093765535C177212765 @default.
- W2093765535 hasConceptScore W2093765535C187691185 @default.
- W2093765535 hasConceptScore W2093765535C2524010 @default.
- W2093765535 hasConceptScore W2093765535C33923547 @default.
- W2093765535 hasConceptScore W2093765535C35578498 @default.
- W2093765535 hasConceptScore W2093765535C41008148 @default.
- W2093765535 hasConceptScore W2093765535C70429105 @default.
- W2093765535 hasConceptScore W2093765535C77088390 @default.
- W2093765535 hasIssue "4" @default.
- W2093765535 hasLocation W20937655351 @default.
- W2093765535 hasOpenAccess W2093765535 @default.
- W2093765535 hasPrimaryLocation W20937655351 @default.
- W2093765535 hasRelatedWork W1482049123 @default.
- W2093765535 hasRelatedWork W1494320231 @default.
- W2093765535 hasRelatedWork W1589903814 @default.
- W2093765535 hasRelatedWork W1647989977 @default.
- W2093765535 hasRelatedWork W2024706351 @default.
- W2093765535 hasRelatedWork W2108807096 @default.
- W2093765535 hasRelatedWork W2138265333 @default.
- W2093765535 hasRelatedWork W2170654685 @default.
- W2093765535 hasRelatedWork W2422801732 @default.
- W2093765535 hasRelatedWork W2584745359 @default.
- W2093765535 hasVolume "5" @default.
- W2093765535 isParatext "false" @default.
- W2093765535 isRetracted "false" @default.
- W2093765535 magId "2093765535" @default.
- W2093765535 workType "article" @default.