Optimizing Image Reconstruction in SENSE Using GPU

Parallel magnetic resonance imaging (MRI) (pMRI) uses multiple receiver coils to reduce the MRI scan time. To accelerate the data acquisition process in MRI, less amount of data is acquired from the scanner which leads to artifacts in the reconstructed images. SENSitivity Encoding (SENSE) is a reconstruction algorithm in pMRI to remove aliasing artifacts from the undersampled multi coil data and recovers fully sampled images. The main limitation of SENSE is computing inverse of the encoding matrix. This work proposes the inversion of encoding matrix using Jacobi singular value decomposition (SVD) algorithm for image reconstruction on GPUs to accelerate the reconstruction process. The performance of Jacobi SVD is compared with Gauss–Jordan algorithm. The simulations are performed on two datasets (brain and cardiac) with acceleration factors 2, 4, 6 and 8. The results show that the graphics processing unit (GPU) provides a speed up to 21.6 times as compared to CPU reconstruction. Jacobi SVD algorithm performs better in terms of acceleration in reconstructions on GPUs as compared to Gauss–Jordan method. The proposed algorithm is suitable for any number of coils and acceleration factors for SENSE reconstruction on real time processing systems.     

Time-slot interchange of 40 Gbits/s variable length optical packets using conversion-dispersion-based tunable delays

We demonstrate tunable time-slot interchange of 40 Gbits/s optical data packets using a conversion-dispersion-based tunable optical delay element. Odd and even data packets are extracted from an input signal, delayed relative to one another in a highly dispersive medium, and then multiplexed back together. Tunability is demonstrated by operating with two different packet lengths, 182 and 288 bits/packet, and a bit error rate of <10(-9) is achieved.     

Activation and detection of (Pro)mutagenic chemicals using recombinant strains ofStreptomyces griseus

Two recombinant strains ofStreptomyces griseus have been developed to report on the activation of promutagenic° chemicals. This activation is monitored by reversion of the bacterial test strains to a kana-mycin-resistant phenotype. Strain H69 detects point mutations and was reverted at an increased frequency by acetonitrile, 2-aminoanthracene, 1,2-benzanthracene, benzidine, benzo(a)pyrene, 9,10-dimethyl-1,2-benzanthracene, and glycine. The second strain, FS2, detects frame shift mutations and was reverted at an increased frequency by 1,2-benzanthracene, benzidine, and glycine. Compounds such as butylated hydroxytoluene, catechol, chlorobenzene, hydroquinone, potassium chloride, phenol,cis-stilbene,trans-stilbene, and toluene did not elicit positive responses in either strain. In addition, these strains are capable of detecting direct-acting mutagens such asN-methyl-N’-nitrosoguanidine and ICR-191, providing further evidence of their promise for detecting a wider range of mutagens. To our knowledge, this is the first report of bacterial strains capable of activating promutagenic compounds and detecting their mutagenic metabolites without the benefit of an exogenous activation system such as the rodent liver homogenate (S9).     

A Linear Programming Model Combining Land Levelling and Transportation Problems

The levelling process of a vast area of land, for irrigation or any other development plan, is usually done in two stages. The first stage starts by determining the levels of the terrain, while the second stage solves the earthwork allocation for the predetermined levels. The most recent attempt, reported in the literature, to find global optimality for this problem was a trial-and-error approach which solves a linear transportation problem for every possible terrain's level and selects the level that results in the lowest transportation cost. This approach, however, being an iterative procedure, can only come closer to the optimum solution depending on how small the iteration steps are, but does not guarantee global optimality. The paper presented here offers a linear programming model that combines the levelling of terrains and the associated transportation in a single linear programming problem, thus guaranteeing global optimality.     

The first metal complex of p-nitrobenzoxasulfamate. Synthesis, spectral and structural characterization of triaquabis(p-nitrobenzoxasulfamato)copper(II) monohydrate

The local structure of molten LaCl₃ was investigated by X-ray absorption fine structure of the La K-edge. The nearest La³⁺-Cl⁻ distance and coordination number were 2.89±0.01 Å and 7.4±0.5 from the curve fitting of the first peak in the Fourier transform magnitude |FT|. The coordination number larger than 6 suggests that the local structure of molten LaCl₃ is not a simple octahedral coordination (LaCl₆)³⁻, but 7-fold (LaCl₇)⁴⁻ and/or 8-fold (LaCl₈)⁵⁻ complexes. The first La³⁺-La³⁺ distance, of which correlation was observed as a weak second peak in the |FT|, was evaluated to be 4.9 Å. It suggests that the distorted corner-sharing connection of the complex species is predominant in the melt, in contrast with molten YCl₃ in which the edge-sharing connection of the 6-fold (YCl₆)³⁻ mainly exists.     

Switch chemistry at cryogenic conditions: quantum tunnelling under electric fields

While the influence of intramolecular electric fields is a known feature in enzymes, the use of oriented external electric fields (EEF) to enhance or inhibit molecular reactivity is a promising topic still in its infancy. Herein we will explore computationally the effects that EEF can provoke in simple molecules close to the absolute zero, where quantum tunnelling (QT) is the sole mechanistic option. We studied three exemplary systems, each one with different reactivity features and known QT kinetics: π bond-shifting in pentalene, Cope rearrangement in semibullvalene, and cycloreversion of diazabicyclohexadiene. The kinetics of these cases depend both on the field strength and its direction, usually giving subtle but remarkable changes. However, for the cycloreversion, which suffers large changes on the dipole through the reaction, we also observed striking results. Between the effects caused by the EEF on the QT we observed an inversion of the Arrhenius equation, deactivation of the molecular fluxionality, and stabilization or instantaneous decomposition of the system. All these effects may well be achieved, literally, at the flick of a switch.

Adding an external electric field to reactions driven by quantum mechanical tunneling brings a whole new dimension to the idea of switch chemistry.     

Bis(pyridine‐2,6‐dimethanol‐N,O,O′)cobalt(II) and ‐copper(II) disacchar­inate dihydrate: three‐dimensional structures with extensive hydrogen bonds and aromatic π–π‐stacking interactions

Bis­(pyridine‐2,6‐di­methanol‐N,O,O′)­cobalt(II) disaccharinate dihydrate, [Co(C₇H₉NO₂)₂](C₇H₄NO₃S)₂·2H₂O, (I), and bis­(pyridine‐2,6‐di­methanol‐N,O,O′)copper(II) disaccharinate dihydrate, [Cu(C₇H₉NO₂)₂](C₇H₄NO₃S)₂·2H₂O, (II), collectively [M(dmpy)₂](sac)₂·2H₂O (where M is Co^II or Cu^II, sac is the saccharinate anion and dmpy is pyridine‐2,6‐di­methanol), are isostructural. The [M(dmpy)₂]²⁺ cations exhibit distorted octahedral geometry in which the two neutral dmpy species act as tripodal N,O,O′‐tridentate ligands. The crystal packing is determined by hydrogen bonding, as well as by weak pyridine–saccharinate π–π‐stacking interactions.     

Small Ball Estimates for Quasi-Norms

This note contains two types of small ball estimates for random vectors in finite-dimensional spaces equipped with a quasi-norm. In the first part, we obtain bounds for the small ball probability of random vectors under some smoothness assumptions on their density function. In the second part, we obtain Littlewood–Offord type estimates for quasi-norms. This generalizes results which were previously obtained in Friedland and Sodin (C R Math Acad Sci Paris 345(9):513–518, 2007), and Rudelson and Vershynin (Commun Pure Appl Math 62(12):1707–1739, 2009).     

The performance of ANI-ML potentials for ligand-n(H2O) interaction energies and estimation of hydration free energies from end-point MD simulations

Here, we investigate the performance of “Accurate NeurAl networK engINe for Molecular Energies” (ANI), trained on small organic compounds, on bulk systems including non-covalent interactions and applicability to estimate solvation (hydration) free energies using the interaction between the ligand and explicit solvent (water) from single-step MD simulations. The method is adopted from ANI using the Atomic Simulation Environment (ASE) and predicts the non-covalent interaction energies at the accuracy of wb97x/6-31G(d) level by a simple linear scaling for the conformations sampled by molecular dynamics (MD) simulations of ligand-n(H₂O) systems. For the first time, we test ANI potentials' abilities to reproduce solvation free energies using linear interaction energy (LIE) formulism by modifying the original LIE equation. Our results on ~250 different complexes show that the method can be accurate and have a correlation of R² = 0.88–0.89 (MAE <1.0 kcal/mol) to the experimental solvation free energies, outperforming current end-state methods. Moreover, it is competitive to other conventional free energy methods such as FEP and BAR with 15-20 × fold reduced computational cost.     

Lyotropic liquid-crystalline mesophases of [Zn(H2O)6](NO3)2-C12EO10-CTAB-H2O and [Zn(H2O)6](NO3)2-C12EO10-SDS-H2O systems

The mixture of two surfactants (C12EO10-CTAB and C12EO10-SDS) forms lyotropic liquid-crystalline (LLC) mesophases with [Zn(H2O)6](NO3)2 in the presence of a minimum concentration of 1.75 H2O per C12EO10. The metal ion/C12EO10 mole ratio can be increased up to 8.0, which is a record high metal ion density in an LLC mesophase. The metal ion concentration can be increased in the medium by increasing the CTAB/C12EO10 or SDS/C12EO10 mole ratio at the expense of the stability of the LLC mesophase. The structure and some thermal properties of the new mesophase have been investigated using XRD, POM, FTIR, and Raman techniques.