Results 61 to 70 of about 121,264 (366)
Potential COVID-19 papain-like protease PLpro inhibitors: repurposing FDA-approved drugs [PDF]
PeerJ, 2020 Using the crystal structure of SARS-CoV-2 papain-like protease (PLpro) as a template, we developed a pharmacophore model of functional centers of the PLpro inhibitor-binding pocket. With this model, we conducted data mining of the conformational database
Valentina L. Kouznetsova +4 more
doaj +2 more sources
GPU Lifetimes on Titan Supercomputer: Survival Analysis and Reliability
International Conference for High Performance Computing, Networking, Storage and Analysis, 2020 The Cray XK7 Titan was the top supercomputer system in the world for a long time and remained critically important throughout its nearly seven year life.
G. Ostrouchov +5 more
semanticscholar +1 more source
Which Chromium–Sulfur Compounds Exist as 2D Material?
Advanced Functional Materials, EarlyView.2D chromium sulfides synthesized using molecular beam epitaxy on graphene. Structural characterization reveals two novel 2D materials, Cr2S3‐2D, which lacks a direct bulk counterpart, and Cr223S${\rm Cr}_{2\frac{2}{3}}{\rm S}$4‐2D, a minimum thickness version of Cr5S6. However, attempts to synthesize CrS2 are unsuccessful. Both new 2D phases are stable
Affan Safeer +5 more
wiley +1 more source
Spark deployment and performance evaluation on the MareNostrum supercomputer [PDF]
, 2015 In this paper we present a framework to enable data-intensive Spark workloads on MareNostrum, a petascale supercomputer designed mainly for compute-intensive applications.
Ayguadé Parra, Eduard +9 more
core +1 more source
Low‐Symmetry Weyl Semimetals: A Path to Ideal Topological States
Advanced Functional Materials, EarlyView.This study presents a theoretical framework for realizing ideal Weyl semimetals, where Weyl nodes are well‐isolated at the Fermi level. The approach is exemplified in the low‐symmetry material Cu2SnSe3, which exhibits tunable topological phases, current‐induced orbital magnetization, and a strong circular photogalvanic effect, making it a promising ...
Darius‐Alexandru Deaconu +3 more
wiley +1 more source
Segment Switching: A New Switching Strategy for Optical HPC Networks
IEEE Access, 2021 Photonics are becoming realistic technologies for implementing interconnection networks in near future Exascale supercomputer systems. Photonics present key features to design high-performance and scalable supercomputer networks, such as higher bandwidth
Jose Duro +3 more
doaj +1 more source
World’s Fastest Supercomputer Picks COVID-19 Drug
Advances in Infectious Diseases, 2020 We have demonstrated the application of the world’s fastest supercomputer Fugaku located in Japan to select the COVID-19 drugs and stopping the pandemic spread.
Z. Shervani +3 more
semanticscholar +1 more source
Advanced Functional Materials, EarlyView.This work utilizes poly(heptazine imides) as a model system to demonstrate how fine‐tuning the crystal structure influences the photocatalytic properties of layered carbon nitrides in the hydrogen evolution reaction. In particular, the nature of rotational defects and the hydration shell of cations are key contributors to enhanced hydrogen evolution ...
Diana V. Piankova +11 more
wiley +1 more source
Parallel Computing on a PC Cluster [PDF]
, 2001 The tremendous advance in computer technology in the past decade has made it possible to achieve the performance of a supercomputer on a very small budget. We have built a multi-CPU cluster of Pentium PC capable of parallel computations using the Message
Chang, D. +5 more
core +3 more sources
3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal
Journal of Cheminformatics, 2020 Background The increasing number of organic and inorganic structures promotes the development of the “Big Data” in chemistry and material science, and raises the need for cross-platform and web-based methods to search, view and edit structures.
Pin Chen +11 more
doaj +1 more source