The Population Inversion and the Entropy of a Moving Two-Level Atom in Interaction with a Quantized Field

An atom with only two energy eigenvalues is described by a two-dimensional state space spanned by the two energy eigenstates is called a two-level atom. We consider the interaction between a two-level atom system with a constant velocity. An analytic solution of the systems which interacts with a quantized field is provided. Furthermore, the significant effect of the temperature on the atomic inversion, the purity and the information entropy are discussed in case of the initial state either an exited state or a maximally mixed state. Additionally, the effect of the half wavelengths number of the field-mode is investigated.     

A coupled solution of the vorticity–velocity formulation of the incompressible Navier–Stokes equations

A relatively novel formulation of the Navier-Stokes equations is used for obtaining solutions of two dimensional incompressible fluid flow and convective heat transfer problems. A vorticity transport equation along with two Poisson equations for the velocity components and the energy equation are solved by a finite difference scheme. A coupled solution procedure is used for solving simultaneously the dependent variables along a line, using a block tridiagonal matrix algorithm. The formulation is found to be stable and has features that may be desirable for solving a wide variety of flow and heat transfer problems.     

Constituents of cannabis sativa L. XII—mass spectral fragmentation patterns for some. Cannabinoid acid as their TMS derivatives

Fragmentation schemes for a number of TMS derivatized cannabinoid acids are described. Specific fragmentation pathways and rearrangement mechanisms were determined based on the ion composition of deuterium labeled derivatives. Significant differences in the mode of fragmentation of the two isomeric Δ⁹-tetrahydrocannabinolic acids are described. These results are based on information obtained from deuterium labeling and high resolution data or by the extension of previously reported mechanisms for neutral cannabinoids. Comparisons of the fragmentation schemes between the neutral and acidic cannabinoids are used to confirm many of the fragmentation mechanisms.     

Efficient access to some new pyrimidine derivatives and their antimicrobial evaluation

1-[4-(3-Hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone ( 1 ) was used as a precursor for heterocyclic synthesis. Condensation of compound 1 with monochloroacetic acid and benzaldehyde gave thiazolopyrimidine 2 which in turn underwent cyclization with malononitrile dimmer to afford malononitrile derivative 3 . Also, the reaction of compound 1 with benzaldehyde under a basic condition produced chalcone 4 . Chalcone 4 can be used as a key intermediate for further preparation of heterocyclic compounds. In addition, compound 1 was allowed to react with malononitrile dimmer and/or ethyl chloroacetate to give pyrimidines 8 and 9 , respectively. Alkylation of compound 8 with ethyl chloroacetate afforded S-alkylated product 10 which was treated with hydrazine hydrate to yield the hydrazino derivative 11 . Alternative synthesis of compound 10 was taken place through reaction of compound 9 with malononitrile dimmer. The biological activity of the synthesized compounds was investigated. Compounds 1 , 4 , 5 , and 8 recorded high activities against Gram positive bacteria (S. aureus). Structures of the new synthesized compounds were elucidated by elemental analysis and spectral data.     

Exploring Natural Product Activity and Species Source Candidates for Hunting ABCB1 Transporter Inhibitors: An In Silico Drug Discovery Study

The P-glycoprotein (P-gp/ABCB1) is responsible for a xenobiotic efflux pump that shackles intracellular drug accumulation. Additionally, it is included in the dud of considerable antiviral and anticancer chemotherapies because of the multidrug resistance (MDR) phenomenon. In the search for prospective anticancer drugs that inhibit the ABCB1 transporter, the Natural Product Activity and Species Source (NPASS) database, containing >35,000 molecules, was explored for identifying ABCB1 inhibitors. The performance of AutoDock4.2.6 software to anticipate ABCB1 docking score and pose was first assessed according to available experimental data. The docking scores of the NPASS molecules were predicted against the ABCB1 transporter. Molecular dynamics (MD) simulations were conducted for molecules with docking scores lower than taxol, a reference inhibitor, pursued by molecular mechanics-generalized Born surface area (MM-GBSA) binding energy estimations. On the basis of MM-GBSA calculations, five compounds revealed promising binding affinities as ABCB1 inhibitors with ΔG_binding < −105.0 kcal/mol. The binding affinity and stability of the identified inhibitors were compared to the chemotherapeutic agent. Structural and energetical analyses unveiled great steadiness of the investigated inhibitors within the ABCB1 active site throughout 100 ns MD simulations. Conclusively, these findings point out that NPC104372, NPC475164, NPC2313, NPC197736, and NPC477344 hold guarantees as potential ABCB1 drug candidates and warrant further in vitro/in vivo tests.     

Ant Colony System Optimization for Spatiotemporal Modelling of Combined EEG and MEG Data

Electroencephalography/Magnetoencephalography (EEG/MEG) source localization involves the estimation of neural activity inside the brain volume that underlies the EEG/MEG measures observed at the sensor array. In this paper, we consider a Bayesian finite spatial mixture model for source reconstruction and implement Ant Colony System (ACS) optimization coupled with Iterated Conditional Modes (ICM) for computing estimates of the neural source activity. Our approach is evaluated using simulation studies and a real data application in which we implement a nonparametric bootstrap for interval estimation. We demonstrate improved performance of the ACS-ICM algorithm as compared to existing methodology for the same spatiotemporal model.     

Direct Observation of Dissipation in Dynamical Search Algorithm using Transmon Qubits

Following recent work [Fortschritte der Physik 66, 1700080 (2018)], the dissipation effect of the dynamical quantum search algorithm (DQSA) is investigated. Such an algorithm is realized with the interaction of multi superconducting transmon qubits inside a 3D bus cavity. The dissipation of such system is caused by managing the sensitivity to charge noise via tuning the qubit frequency by employing Josephson energy. The probabilities of marked and unmarked states for the present algorithm have been calculated analytically and numerically. Such probabilities of marked states are sensitive to any change in the dissipation parameter. A deficiency causes the dissipation for the marked states, and that deficiency is added to the unmarked states. It is interesting to mention that one of the datasets at large dissipation rates gives an observation of the marked states probabilities which is related to the decoherence free subspace. It is predicted that the algorithm can be successfully implemented in the current experiments.     

Enantioselective synthesis of 1-aryl-tetrahydroisoquinolines through iridium catalyzed asymmetric hydrogenation

Asymmetric hydrogenation of 1-aryl-3,4-dihydroisoquinolines using the [IrCODCl](2)/(R)-3,5-diMe-Synphos catalyst is reported. Under mild reaction conditions, this atom-economical process provides easy access to a variety of enantioenriched 1-aryl-1,2,3,4-tetrahydroisoquinoline derivatives, which are important pharmacophores found in several pharmaceutical drug candidates, in high yields and enantiomeric excesses up to 99% after a single crystallization.