On finite anti-plane shear for compressible elastic circular tube

Knowles' theorem for anti-plane shear of compressible, homogeneous, isotropic elastic materials in finite elastostatics is used to determine some restrictions on a strain-energy density function characterizing materials for which two anti-plane shear problems of a circular tube are then solved exactly.

---

Resumé Le theorème de Knowles pour le cisaillement anti-plane de matériaux compressibles, homogénes, isotropes, élastiques en élastostatique finie est utilisé afin de déterminer certaines restrictions sur un fonction-densité d'énergie de déformation caractérisant des matériaux pour lesquels deux problèmes de cisaillement anti-plan d'un tube circulaire sont alors résolus exactement.

     

Novel cyclic amide heterodimer lansamide-2 from Clausena lansium

A new cyclic amide heterodimer has been isolated from Clausena-lansium leaves. The structure of this amide heterodimer was determined by X-ray crystallographic studies and spectrochemical evidence.     

Inducing disallowed two-atom transitions with temporally entangled photons

Two uncoupled two-level atoms cannot be jointly excited by classical light under general circumstances, due to destructive interference of excitation pathways in two-photon absorption. However, with temporally entangled light, two-atom excitation is shown possible. Photons arising from three-level cascade decay are intrinsically ordered in time of emission. This field correlation induces a joint resonance in the two-atom excitation probability via suppression of one of the time-ordered excitation pathways. The relative gain in two-photon absorption increases with the time-frequency entanglement.     

Resonant tunneling of ultracold atoms through vacuum induced potentials

We demonstrate resonant tunneling of ultracold atoms through potentials produced by the interaction of atoms with the vacuum field of a system of cavities. We show the close connection of the transmission characteristics to the resonant states in vacuum induced potentials. Transmission of cold atoms, though sharing some features with tunneling in finite semiconductor superlattices, is strongly dependent on the coherent addition of amplitudes from various wells and barriers.     

Cobalt perchlorate hexahydrate catalyzed one-pot synthesis of dihydropyrimidin-ones/-thiones through sonochemistry and its mechanistic study using density functional theory calculations

A cobalt(II) perchlorate hexahydrate coordinated synthesis of dihydropyrimidin-ones and -thiones through sonochemistry is developed. Herein, the reaction was demonstrated as a simple, efficient, and one-pot method for synthesizing a series of interesting 3,4-dihydropyrimidin-2(1H)-ones. Further, the reaction mechanism was investigated using mass spectrometry and density functional theory calculations suggesting that a Lewis acid character of cobalt(II) perchlorate hexahydrate plays a crucial role in coordinating carbonyl functionalities and stabilizing the polar intermediates like imine–enamine which further led to cyclized dihydropyrimidin-ones and -thiones. This methodology was further explored to synthesize a gram-scale synthesis of monastrol drug, a kinase inhibitor.     

One-pot three-component azide-alkyne cycloaddition: Synthesis of new pyrazole, 1,2,3-triazole,and oxadiazole tethered and their anti-inflammatory,quantitative structure-activity relationship,and docking studies

A simple and efficient one-pot three-component azide-alkyne cycloaddition of 5-chloro-1-phenyl-pyrazole-4-carbaldehyde with 2-(prop-2-yn-1-ylthio)-5-(substituted phenoxy)methyl-1,3,4-oxadiazole and sodium azide is reported. The newly synthesized compounds were characterized by spectral and analytical data. They were screened for in vitro anti-inflammatory activity by bovine serum albumin denaturation assay. All the tested compounds showed moderate anti-inflammatory activity, whereas three compounds ( 4d , 4i , and 4k ) showed excellent activity comparable with that of the standard drug diclofenac sodium. The quantitative structure-activity relationship (QSAR) study was carried out for anti-inflammatory activities of the synthesized compounds and developed a QSAR model. Inspired by their in vitro anti-inflammatory activities, they were docked to the active site of COX-2 to know the anti-inflammatory potency in silico.     

Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets,protocols, and force fields

The sensitivity of aqueous solvation free energies (SFEs), estimated using the GB/SA continuum solvent model, on charge sets, protocols, and force fields, was studied. Simple energy calculations using the GB/SA solvent model were performed on 11 monofunctional organic compounds. Results indicate that calculated SFEs are strongly dependent on the charge sets. Charges derived from electrostatic potential fitting to high level ab initio wave functions using the CHELPG procedure and “class IV” charges from AM1/CM1a or PM3/CM1p calculations yielded better results than the corresponding Mulliken charges. Calculated SFEs were similar to MC/FEP energies obtained in the presence of explicit TIP4P water. Further improvements were obtained by using GVB/6-31G** and MP2/6-31+G** (CHELPG) charge sets that included correlation effects. SFEs calculated using charge sets assigned by the OPLSA* force field gave the best results of all standard force fields (MM2*, MM3*, MMFF, AMBER*, and OPLSA*) implemented in MacroModel. Comparison of relative and absolute SFEs computed using either the GB/SA continuum model or MC/FEP calculations in the presence of explicit TIP4P water showed that, in general, relative SFEs can be estimated with greater accuracy. A second set of 20 mono- and difunctional molecules was also studied and relative SFEs estimated using energy minimization and thermodynamic cycle perturbation (TCP) protocols. SFEs calculated from TCP calculations using the GB/SA model were sensitive to bond lengths of dummy bonds (i.e., bonds involving dummy atoms). In such cases, keeping the bond lengths of dummy bonds close to the corresponding bond lengths of the starting structures improved the agreement of TCP-calculated SFEs with energy minimization results. Overall, these results indicate that GB/SA solvation free energy estimates from simple energy minimization calculations are of similar accuracy and value to those obtained using more elaborate TCP protocols. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 769–780, 1998