Search results for "Simulations"
showing 10 items of 288 documents
Tools for studying water vapor at high temperatures
2014
1. Kinetics and Oxidation Mechanisms 1.1 Experimental Devices that Produce Water Vapor1.2 Using the Jump Method to Understand Oxidation Mechanisms and Kinetics1.3 Detection of Breakaway Oxidation with Acoustic Emission during Thermal Oxide Scale Growth 1.4 Stress Analysis during and after Oxidation 2. Characterization 2.1 Use and Potential of Environmental SEM (ESEM) in High-Temperature Oxidation and Corrosion Studies in Wet Air 2.2 In Situ X-Ray Diffraction for Water Vapor Analyses2.3 Use of Synchrotron Beam for Evaluating the Influence of Water Vapor on the Corrosion of Metallic Materials 2.4 Raman Spectrometry2.5 In Situ Steam Oxidation Chamber Coupled to XPS 2.6 Hydrogen Profiling in Ox…
Novel threat-based AI strategies that incorporate adaptive data structures for multi-player board games
2016
This paper considers the problem of designing novel techniques for multi-player game playing, in a range of board games and configurations. Compared to the well-known case of two-player game playing, multi-player game playing is a more complex problem with unique requirements. To address the unique challenges of this domain, we examine the potential of employing techniques inspired by Adaptive Data Structures (ADSs) to rank opponents based on their relative threats, and using this information to achieve gains in move ordering and tree pruning. We name our new technique the Threat-ADS heuristic. We examine the Threat-ADS’ performance within a range of game models, employing a number of diffe…
Encapsulation of xenon by bridged resorcinarene cages with high 129Xe NMR chemical shift and efficient exchange dynamics
2023
Functionalized cages encapsulating xenon atoms enable highly sensitive, background-free molecular imaging through a technique known as HyperCEST 129Xe MRI. Here, we introduce a class of potential biosensor cage structures based on two resorcinarene macrocycles bridged either by aliphatic carbon chains or piperazines. First-principles-based modeling predicts a high chemical shift (about 345 ppm) outside the typical experimental observation window for 129Xe encapsulated by the aliphatically bridged cage and two 129Xe resonances for the piperazine-bridged cages corresponding to single and double loading. Based on the computational predictions as well as 129Xe chemical exchange saturation trans…
Histopathology of Skeletal Muscle in a Distal Motor Neuropathy Associated with a Mutant CCT5 Subunit: Clues for Future Developments to Improve Differ…
2023
Genetic chaperonopathies are rare but, because of misdiagnosis, there are probably more cases than those that are recorded in the literature and databases. This occurs because practitioners are generally unaware of the existence and/or the symptoms and signs of chaperonopathies. It is necessary to educate the medical community about these diseases and, with research, to unveil their mechanisms. The structure and functions of various chaperones in vitro have been studied, but information on the impact of mutant chaperones in humans, in vivo, is scarce. Here, we present a succinct review of the most salient abnormalities of skeletal muscle, based on our earlier report of a patient who carried…
Adoption of bonded magnets in place of sintered NdFeB: Performance and economic considerations on a small power generator
2015
Bonded magnets are giving promising results when adopted to replace expensive rare earth magnets. The possibility to “modulate” the magnetic characteristics by varying the binder percentage allows the opening of new lines of investigation and to face the problem of rare earths cost. In the paper a small power generator prototype has been equipped with bonded magnets realized in the Authors' Laboratories; it has been tested and compared with the original generator mounting NdFeB sintered magnets. FEM simulations are validated by means of experimental tests. Economic comparisons are proposed.
CO rebinding kinetics and molecular dynamics simulations highlight dynamic regulation of internal cavities in human cytoglobin
2013
Abstract: Cytoglobin (Cygb) was recently discovered in the human genome and localized in different tissues. It was suggested to play tissue-specific protective roles, spanning from scavenging of reactive oxygen species in neurons to supplying oxygen to enzymes in fibroblasts. To shed light on the functioning of such versatile machinery, we have studied the processes supporting transport of gaseous heme ligands in Cygb. Carbon monoxide rebinding shows a complex kinetic pattern with several distinct reaction intermediates, reflecting rebinding from temporary docking sites, second order recombination, and formation (and dissociation) of a bis-histidyl heme hexacoordinated reaction intermediate…
The inhibition of glycerol permeation through aquaglyceroporin-3 induced by mercury(II)
2016
Mercurial compounds are known to inhibit water permeation through aquaporins (AQPs). Although in the last years some hypotheses were proposed, the exact mechanism of inhibition is still an open question and even less is known about the inhibition of the glycerol permeation through aquaglyceroporins. Molecular dynamics (MD) simulations of human aquaporin-3 (AQP3) have been performed up to 200 ns in the presence of Hg2+ ions. For the first time, we have observed the unbiased passage of a glycerol molecule from the extracellular to cytosolic side. Moreover, the presence of Hg2+ ions covalently bound to Cys40 leads to a collapse of the aromatic/arginine selectivity filter (ar/R SF), blocking th…
Laboratory unraveling of matter accretion in young stars
2017
When matter accretes onto a young star, a shell of dense material can form around the impact, reducing its x-ray emission.
Probing a Polar Cluster in the Retinal Binding Pocket of Bacteriorhodopsin by a Chemical Design Approach
2012
Bacteriorhodopsin has a polar cluster of amino acids surrounding the retinal molecule, which is responsible for light harvesting to fuel proton pumping. From our previous studies, we have shown that threonine 90 is the pivotal amino acid in this polar cluster, both functionally and structurally. In an attempt to perform a phenotype rescue, we have chemically designed a retinal analogue molecule to compensate the drastic effects of the T90A mutation in bacteriorhodopsin. This analogue substitutes the methyl group at position C(13) of the retinal hydrocarbon chain by and ethyl group (20-methyl retinal). We have analyzed the effect of reconstituting the wild-type and the T90A mutant apoprotein…
On the zero crossing of the three-gluon vertex
2016
We report on new results on the infrared behaviour of the three-gluon vertex in quenched Quantum Chormodynamics, obtained from large-volume lattice simulations. The main focus of our study is the appearance of the characteristic infrared feature known as 'zero crossing', the origin of which is intimately connected with the nonperturbative masslessness of the Faddeev-Popov ghost. The appearance of this effect is clearly visible in one of the two kinematic configurations analyzed, and its theoretical origin is discussed in the framework of Schwinger-Dyson equations. The effective coupling in the momentum subtraction scheme that corresponds to the three-gluon vertex is constructed, revealing t…