Zobrazeno 1 - 10
of 66
pro vyhledávání: '"Andre Merzky"'
Autor:
Austin Clyde, Xuefeng Liu, Thomas Brettin, Hyunseung Yoo, Alexander Partin, Yadu Babuji, Ben Blaiszik, Jamaludin Mohd-Yusof, Andre Merzky, Matteo Turilli, Shantenu Jha, Arvind Ramanathan, Rick Stevens
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-14 (2023)
Abstract Protein-ligand docking is a computational method for identifying drug leads. The method is capable of narrowing a vast library of compounds down to a tractable size for downstream simulation or experimental testing and is widely used in drug
Externí odkaz:
https://doaj.org/article/9350cd1448aa41b5828f39539f4ae94c
Publikováno v:
Data in Brief, Vol 40, Iss , Pp 107824- (2022)
This new dataset is an ensemble of solar photovoltaic energy production simulations over the continental US. The simulations are carried out in three steps. First, a weather forecast system is used for the predictions of incoming insolation; then, fo
Externí odkaz:
https://doaj.org/article/adf498ef702f43bc93892eb8bbf327af
Autor:
Srinivas C Mushnoori, Ethan Zang, Akash Banerjee, Mason Hooten, Andre Merzky, Matteo Turilli, Shantenu Jha, Meenakshi Dutt
Publikováno v:
JPhys Materials, Vol 7, Iss 1, p 015006 (2023)
The formation of biomolecular materials via dynamical interfacial processes, such as self-assembly and fusion, for diverse compositions and external conditions can be efficiently probed using ensemble Molecular Dynamics (MD). However, this approach r
Externí odkaz:
https://doaj.org/article/7faef804c18346ddafaa21d1c47e5814
Publikováno v:
SoftwareX, Vol 1, Iss , Pp 3-8 (2015)
Distributed Computing Infrastructure is characterized by interfaces that are heterogeneous—syntactically and semantically. SAGA represents the most comprehensive community effort to date to address the heterogeneity by defining a simple, uniform ac
Externí odkaz:
https://doaj.org/article/91c5e937bfcb4562bbc956030ca41218
Publikováno v:
Recent Advancement in Geoinformatics and Data Science ISBN: 9780813725581
This chapter provides an in-depth discussion of a scalable solution for running solar energy production ensemble simulations. Generating a forecast ensemble is computationally expensive. But with the help of Analog Ensemble, forecast ensembles can be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d82d392f3ff03c129d4a5d2f11d1e572
https://doi.org/10.1130/2022.2558(08)
https://doi.org/10.1130/2022.2558(08)
Publikováno v:
IEEE Transactions on Parallel and Distributed Systems. 33:818-829
Many extreme scale scientific applications have workloads comprised of a large number of individual high-performance tasks. The Pilot abstraction decouples workload specification, resource management, and task execution via job placeholders and late-
Autor:
Robert E. Kopp, Gregory G. Garner, Tim H. J. Hermans, Shantenu Jha, Praveen Kumar, Aimée B. A. Slangen, Matteo Turilli, Tamsin L. Edwards, Jonathan M. Gregory, George Koubbe, Anders Levermann, Andre Merzky, Sophie Nowicki, Matthew D. Palmer, Chris Smith
Publikováno v:
eISSN
Future sea-level rise projections are characterized by both quantifiable uncertainty and unquantifiable, structural uncertainty. Thorough scientific assessment of sea-level rise projections requires analysis of both dimensions of uncertainty. Probabi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40ffb883c30d1aaac44dde1ecdbd654c
https://doi.org/10.5194/egusphere-2023-14
https://doi.org/10.5194/egusphere-2023-14
Publikováno v:
Job Scheduling Strategies for Parallel Processing ISBN: 9783031226977
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ba278e066675b61144187199ffdd51f
https://doi.org/10.1007/978-3-031-22698-4_5
https://doi.org/10.1007/978-3-031-22698-4_5
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor
Autor:
Andre Merzky, Ryan Chard, Jurgen G. Schmidt, Zhuozhao Li, Srinivas C. Chennubhotla, Heng Ma, Li Tan, Mikhail Titov, Vlimos Kertesz, Austin Clyde, Daniel W. Kneller, Hyungro Lee, Alexander Brace, Rick Stevens, Darin Hauner, Leighton Coates, Shantenu Jha, Kyle Chard, Andrey Kovalevsky, Arvind Ramanathan, Thomas Brettin, Neeraj Kumar, Ben Blaiszik, Stephanie Galanie, Hubertus J. J. van Dam, Matteo Turilli, Martha S Head, Yadu Babuji, Ian Foster, Anda Trifan
Publikováno v:
Journal of Chemical Information and Modeling
Despite the recent availability of vaccines against the acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the search for inhibitory therapeutic agents has assumed importance especially in the context of emerging new viral variants. In this paper
We describe the design, implementation and performance of the RADICAL-Pilot task overlay (RAPTOR). RAPTOR enables the execution of heterogeneous tasks -- i.e., functions and executables with arbitrary duration -- on HPC platforms, providing high thro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89d3c8b96e737c19fcd81019f2c8737e