Search results for " dynamic"
showing 7 items of 4727 documents
Designing a graphics processing unit accelerated petaflop capable lattice Boltzmann solver: Read aligned data layouts and asynchronous communication
2016
The lattice Boltzmann method is a well-established numerical approach for complex fluid flow simulations. Recently, general-purpose graphics processing units (GPUs) have become available as high-performance computing resources at large scale. We report on designing and implementing a lattice Boltzmann solver for multi-GPU systems that achieves 1.79 PFLOPS performance on 16,384 GPUs. To achieve this performance, we introduce a GPU compatible version of the so-called bundle data layout and eliminate the halo sites in order to improve data access alignment. Furthermore, we make use of the possibility to overlap data transfer between the host central processing unit and the device GPU with com…
Molecular Basis of SARS-CoV-2 Nsp1-Induced Immune Translational Shutdown as Revealed by All-Atom Simulations.
2021
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic represents the most severe global health crisis in modern human history. One of the major SARS-CoV-2 virulence factors is nonstructural protein 1 (Nsp1), which, outcompeting with the binding of host mRNA to the human ribosome, triggers a translation shutdown of the host immune system. Here, microsecond-long all-atom simulations of the C-terminal portion of the SARS-CoV-2/SARS-CoV Nsp1 in complex with the 40S ribosome disclose that SARS-CoV-2 Nsp1 has evolved from its SARS-CoV ortholog to more effectively hijack the ribosome by undergoing a critical switch of Q/E158 and E/Q159 residues that perfects Nsp1's interactions…
Mechanisms of irreversible aquaporin-10 inhibition by organogold compounds studied by combined biophysical methods and atomistic simulations
2021
Abstract The inhibition of glycerol permeation via human aquaporin-10 (hAQP10) by organometallic gold complexes has been studied by stopped-flow fluorescence spectroscopy, and its mechanism has been described using molecular modelling and atomistic simulations. The most effective hAQP10 inhibitors are cyclometalated Au(III) C^N compounds known to efficiently react with cysteine residues leading to the formation of irreversible C–S bonds. Functional assays also demonstrate the irreversibility of the binding to hAQP10 by the organometallic complexes. The obtained computational results by metadynamics show that the local arylation of Cys209 in hAQP10 by one of the gold inhibitors is mapped int…
Lagrangian matches between observations from aircraft, lidar and radar in a warm conveyor belt crossing orography
2021
Warm conveyor belts (WCBs) are important airstreams in extratropical cyclones, often leading to the formation of intense precipitation and the amplification of upper-level ridges. This study presents a case study that involves aircraft, lidar and radar observations in a WCB ascending from western Europe towards the Baltic Sea during the Hydrological Cycle in the Mediterranean Experiment (HyMeX) and T-NAWDEX-Falcon in October 2012, a preparatory campaign for the THORPEX North Atlantic Waveguide and Downstream Impact Experiment (TNAWDEX). Trajectories were used to link different observations along the WCB, that is, to establish so-called Lagrangian matches between observations. To this aim, a…
Strain hardening in liquid-particle suspensions
2005
The behavior of a liquid-particle suspension induced to sheared motion was analyzed by numerical simulations. When the velocity (strain) of the suspension began to increase, its viscosity first stayed almost constant, but increased then rapidly to a clearly higher level. This increase in viscosity is shown to be related to formation of clusters of suspended particles. Clusters are shown to increase the viscosity by enhanced momentum transfer though clustered particles. This is the mechanism behind the strain-hardening phenomenon observed in small-strain experiments on liquid-particle suspensions.
Limnological aspects of sicilian reservoirs: A comparative, ecosystemic approach
1999
This paper is a report on the state-of-the-art of reservoir limnology in Sicily, the largest island of the Mediterranean Sea. The territory is characterised by a semi-arid climate with a dry and a wet semester occurring in the year. Evaporative losses are strong during the summer and, on an annual basis, they often exceed precipitation. Thus, reservoirs constitute an important water resource for the island to supply drinking water and to provide for agricultural needs in the periods of drought. However, despite their importance, they receive poor attention from the scientific and political communities and in the absence of any environmental policy or suitable territorial planning, their wat…
Dynamics of a harmonic oscillator coupled with a Glauber amplifier
2020
A system of a quantum harmonic oscillator bi-linearly coupled with a Glauber amplifier is analysed considering a time-dependent Hamiltonian model. The Hilbert space of this system may be exactly subdivided into invariant finite dimensional subspaces. Resorting to the Jordan-Schwinger map, the dynamical problem within each invariant subspace may be traced back to an effective SU(2) Hamiltonian model expressed in terms of spin variables only. This circumstance allows to analytically solve the dynamical problem and thus to study the exact dynamics of the oscillator-amplifier system under specific time-dependent scenarios. Peculiar physical effects are brought to light by comparing the dynamics…