Results 31 to 40 of about 121,264 (366)

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research [PDF]

ACM International Conference on Bioinformatics, Computational Biology and Biomedicine, 2020
Protein-ligand docking is an in silico tool used to screen potential drug compounds for their ability to bind to a given protein receptor within a drug-discovery campaign.
S. Legrand, A. Scheinberg, A. Tillack, M. Thavappiragasam, Josh V. Vermaas, Rupesh Agarwal, J. Larkin, D. Poole, Diogo Santos-Martins, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, Oscar R. Hernandez, Jeremy C. Smith, A. Sedova   +14 more
semanticscholar   +1 more source

Large-Scale Simulation of a Layered Cortical Sheet of Spiking Network Model Using a Tile Partitioning Method

Frontiers in Neuroinformatics, 2019
One of the grand challenges for computational neuroscience and high-performance computing is computer simulation of a human-scale whole brain model with spiking neurons and synaptic plasticity using supercomputers.
Jun Igarashi, Hiroshi Yamaura, Tadashi Yamazaki   +2 more
doaj   +1 more source

Deploying a Top-100 Supercomputer for Large Parallel Workloads: the Niagara Supercomputer [PDF]

Practice and Experience in Advanced Research Computing, 2019
Niagara is currently the fastest supercomputer accessible to academics in Canada. It was deployed at the beginning of 2018 and has been serving the research community ever since.
Marcelo Ponce, R. van Zon, Scott A. Northrup, D. Gruner, Joseph M. Chen, Fatih Ertinaz, A. Fedoseev, L. Groer, Fei Mao, B. Mundim, M. Nolta, Jaime Pinto, M. Saldarriaga, Vladimir Slavnic, Erik Spence, Ching-Hsing Yu, W. Peltier   +16 more
semanticscholar   +1 more source

Spiking network simulation code for petascale computers

Frontiers in Neuroinformatics, 2014
Brain-scale networks exhibit a breathtaking heterogeneity in the dynamical properties and parameters of their constituents. At cellular resolution, the entities of theory are neurons and synapses and over the past decade researchers have learned to ...
Susanne eKunkel, Susanne eKunkel, Maximilian eSchmidt, Jochen Martin Eppler, Hans Ekkehard Plesser, Hans Ekkehard Plesser, Gen eMasumoto, Jun eIgarashi, Shin eIshii, Tomoki eFukai, Abigail eMorrison, Abigail eMorrison, Abigail eMorrison, Markus eDiesmann, Markus eDiesmann, Markus eDiesmann, Moritz eHelias, Moritz eHelias   +17 more
doaj   +1 more source

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Journal of Chemical Information and Modeling, 2020
We present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site ...
Atanu Acharya, Rupesh Agarwal, Matthew B. Baker, J. Baudry, D. Bhowmik, Swen Boehm, K. Byler, L. Coates, Sam Yen-Chi Chen, C. Cooper, Omar N. A. Demerdash, I. Daidone, John D. Eblen, Sally R. Ellingson, Stefano Forli, J. Glaser, J. Gumbart, John A. Gunnels, Oscar R. Hernandez, S. Irle, Jeffery Larkin, Travis J. Lawrence, S. Legrand, Shih-Hsien Liu, Julie C. Mitchell, Gilchan Park, Jerry M. Parks, A. Pavlova, Loukas Petridis, D. Poole, Line C. Pouchard, A. Ramanathan, David M. Rogers, Diogo Santos-Martins, A. Scheinberg, A. Sedova, Shawn Shen, Jeremy C. Smith, M. Smith, Carlos Soto, A. Tsaris, M. Thavappiragasam, A. Tillack, Josh V. Vermaas, V. Vuong, Junqi Yin, Shinjae Yoo, M. Zahran, L. Zanetti‐Polzi   +48 more
semanticscholar   +1 more source

Revealing Power, Energy and Thermal Dynamics of a 200PF Pre-Exascale Supercomputer

International Conference for High Performance Computing, Networking, Storage and Analysis, 2021
As we approach the exascale computing era, the focused understanding of power consumption and its overall constraint on HPC architectures and applications are becoming increasingly paramount. Summit, located at the Oak Ridge Leadership Computing Facility
Woong Shin, Vladyslav Oles, A. M. Karimi, J. Ellis, Feiyi Wang   +4 more
semanticscholar   +1 more source

Enhancing Energy sector efficiency: A study on supercomputer performance in optimizing energy systems [PDF]

E3S Web of Conferences
The paper discusses the question of how to evaluate actual performance of a supercomputer system, which is expected on solution to real scientific or engineering problem.
Lavrentiev Mikhail, Snytnikov Alexey
doaj   +1 more source

Status of and performance estimates for QCDOC [PDF]

, 2002
QCDOC is a supercomputer designed for high scalability at a low cost per node. We discuss the status of the project and provide performance estimates for large machines obtained from cycle accurate simulation of the QCDOC ASIC.Comment: 3 pages 1 figure ...
A. Gara, A. Yarnaguchi, B. Joo´, Boyle, C. Cristian, C. Jung, C. Kim, Chen, D. Chen, G. Liu, K. Petrov, L. Levkova, N.H. Christ, P.A. Boyle, R.D. Mawhinney, S. Ohta, T. Wettig, X. Liao, Z. Dong   +18 more
core   +2 more sources

Optimal orientations of discrete global grids and the Poles of Inaccessibility

International Journal of Digital Earth, 2020
Spatial analyses involving binning often require that every bin have the same area, but this is impossible using a rectangular grid laid over the Earth or over any projection of the Earth.
Richard Barnes
doaj   +1 more source

Analysis of the development of the SCIT Family Supercomputers in V.M. Glushkov Institute of Cybernetics of the NAS of Ukraine

Кібернетика та комп'ютерні технології, 2023
In 2003 the first testing version of supercomputer in V.M. Glushkov Institute of cybernetics the NAS of Ukraine was created. Since then computing system was constantly developed and turned into supercomputing complex SCIT “Supercomputer for information ...
Nataliia Kravchenko, Andriі Golovynskyi, Andriі Grabowski, Oleksandr Bandura   +3 more
doaj   +1 more source