A Sharp Thermal Transition of Fast Aromatic‐Ring Dynamics in Ubiquitin

Aromatic amino acid side chains have a rich role within proteins and are often central to their structure and function. Suitable isotopic‐labelling strategies enable studies of sub‐nanosecond aromatic‐ring dynamics using solution NMR relaxation methods. Surprisingly, it was found that the three aromatic side chains in human ubiquitin show a sharp thermal dynamical transition at approximately 312 K. Hydrostatic pressure has little effect on the low‐temperature behavior, but somewhat decreases the amplitude of motion in the high‐temperature regime. Therefore, below the transition temperature, ring motion is largely librational. Above this temperature, a complete ring‐rotation process that is fully consistent with a continuous diffusion not requiring the transient creation of a large activated free volume occurs. Molecular dynamics simulations qualitatively corroborate this view and reinforce the notion that the dynamical character of the protein interior has much more liquid‐alkane‐like properties than previously appreciated.     

Bio-functionalization of cotton,silk, and leather using different in-situ silver nanoparticle synthesis modules,and their antibacterial properties

Research on Chemical Intermediates - We present a novel and in-situ strategy to synthesize silver nanoparticles (AgNPs) onto cotton, leather, and silk fabrics by three different methods: a green...     

Alkyl substituents triggered an unexpected formation of mono-and dinuclear zirconium hydrazonate complexes: synthesis,characterization and their catalytic behavior toward ethylene polymerization

Mononuclear zirconium complex 3a of the molecular identity [Zr[η²-(C₄H₃O)C (Et) = NNPh]Cl₃(THF)₂], dinuclear zirconium complexes 3b [{Zr[η²-(C₄H₃O)C(i-Pr) = NNPh]₂}₂(μ²-Cl)₃(μ³-Cl)₂Li(Et₂O)] and 3c [{Zr[η²-(C₄H₃O)C(t-Bu) = NNPh]₂}₂Cl₂(μ²-Cl)₂] have been synthesized by the treatment of lithium salt of (C₄H₃O)C(R) = NNHPh (R = CH₃CH₂, 1a ; R = (CH₃)₂CH, 1b ; R = (CH₃)₃C, 1c ), with different molar ratios of anhydrous zirconium tetrachloride. Of these, complex 3b was formed with lithium adduct and no such adduct was found in complex 3c . Compound 1a and all the zirconium complexes ( 3a - 3c ) were structurally characterized by single-crystal X-ray diffraction studies. Thus, it revealed that each hydrazonato ligand acts in a strained η²-coordination fashion for the three zirconium complexes. The molecular structures of the three zirconium complexes ( 3a - 3c ) reveal the existence of intramolecular hydrogen bonding interactions. Interestingly, complexes 3a and 3b assemble into a two-dimensional network structure through intermolecular hydrogen-bonding interactions. Upon activation with methylaluminoxane (MAO), all the complexes namely 3a , 3b , and 3c exhibited moderate catalytic activities toward ethylene polymerization and produced high molecular weight polyethylene with narrow molecular weight distributions.     

Unifying Molecular Weights of Highly Linear Polyethylene Waxes through Unsymmetrical 2,4-Bis(imino)pyridylchromium Chlorides

By dealing CrCl₃∙3THF with the corresponding ligands (L1–L5), an array of fluoro-substituted chromium (III) chlorides (Cr1–Cr5) bearing 2-[1-(2,4-dibenzhydryl-6-fluoro- phenylimino)ethyl]-6-[1-(arylimino)ethyl]pyridine (aryl = 2,6-Me₂Ph Cr1, 2,6-Et₂Ph Cr2, 2,6-iPr₂Ph Cr3, 2,4,6-Me₃Ph Cr4, 2,6-Et₂-4-MePh Cr5) was synthesized in good yield and validated via Fourier Transform Infrared (FT-IR) spectroscopy and elemental analysis. Besides the routine characterizations, the single-crystal X-ray diffraction study revealed the solid-state structures of complexes Cr2 and Cr4 as the distorted-octahedral geometry around the chromium center. Activated by either methylaluminoxane (MAO) or modified methylaluminoxane (MMAO), all the chromium catalysts exhibited high activities toward ethylene polymerization with the MMAO-promoted polymerizations far more productive than with MAO (20.14 × 10⁶ g (PE) mol⁻¹ (Cr) h⁻¹ vs. 10.03 × 10⁶ g (PE) mol⁻¹ (Cr) h⁻¹). In both cases, the resultant polyethylenes were found as highly linear polyethylene waxes with low molecular weights around 1–2 kg mol⁻¹ and narrow molecular weight distribution (MWD range: 1.68–2.25). In general, both the catalytic performance of the ortho-fluorinated chromium complexes and polymer properties have been the subject of a detailed investigation and proved to be highly dependent on the polymerization reaction parameters (including cocatalyst type and amount, reaction temperature, ethylene pressure and run time).     

Electronic structure and physical properties of bcc selenium under high pressure

Abstract

Here we report a theoretical calculation of the band structure and superconductivity of Se in the bcc phase. The energy band structure and the effect of pressure on the band structure is obtained by means of the Linear Muffin-Tin Orbital method within the atomic sphere approximation. The superconducting transition temperature (T_c) is calculated using McMillan's formula and we predict the value of T_c at 115.3 Gpa as 2.3 K. Further increase in presssure decreases the T_c values. The normal state electrical resistivity at 115.3 Gpa is 1.43 fl cm, with further increase in pressure the resistivity decreases, which is a typical behaviour of number of elemental metals under pressure.     

Effect of wood sawdust filler on the mechanical properties of Indian mallow fiber yarn mat reinforced with polyester composites

The research article focused on the effect of wood sawdust as secondary filler reinforcement in Indian mallow fiber yarn mat reinforced with polyester composites. Composites were fabricated along the transverse and longitudinal orientation in six different combinations by compression molding machine. The mechanical properties of composites by single and double layer yarn mat with and without wood sawdust filler were evaluated while loading composites specimen on warp and weft direction at the first time in this research paper. The Indian mallow fiber double layer longitudinal orientation yarn mat/wood sawdust filler/polyester composite specimen along the warp direction was found to exhibit optimum mechanical properties compared to other composites. Furthermore, the Indian mallow fiber yarn mat composites were fabricated with helmet and civil construction pipes at first time in this work to replace the synthetic fiber through natural fiber. Scanning electron microscopy was performed to study the morphologies of internal crack and fractured surface of composites.     

Effective electro-chemo-therapy for proliferation control of adult human mesenchymal stem cells

Clinically chemo-resistant types of cancers do not respond well to conventional therapies. To treat and enhance the efficacy of drug delivery for these cancers, we have developed an in vitro model of a combination therapy using adult human mesenchymal stem cells, electrical pulses and chemo drug. Adult Mesenchymal stem cells were used because they are similar to cancer stem cells which cause the tumor to be chemo- and radiation resistant. These cells, derived from human adult bone marrow were subjected to low voltage, long duration (200 V/cm, 40 ms and 450 V/cm, 25 ms) and high voltage, short duration (1200 V/cm, 100 μs) pulses. The effect of these voltages on the viability and proliferation ability of these cells in the presence and absence of Bleomycin (chemodrug used for treating various cancers, FDA approved in US and other respective medical agencies in other countries,) indicate the potential of transfer of this technique to clinical practice for effective electro-targeted stem cell therapy.     

A pyrone remodeling strategy to access diverse heterocycles: application to the synthesis of fascaplysin natural products

The synthesis of diverse N-fused heterocycles, including the pyrido[1,2-a]indole scaffold, using an efficient pyrone remodeling strategy is described. The pyrido[1,2-a]indole core was demonstrated to be a versatile scaffold that can be site-selectively functionalized. The utility of this novel annulation strategy was showcased in a concise formal synthesis of three fascaplysin congeners.

The synthesis of diverse N-fused heterocycles, including the pyrido[1,2-a]indole scaffold, using an efficient pyrone remodeling strategy is described.     

A Study on Nucleate Boiling Heat Transfer Characteristics of Acetone on Smooth and Indented Surfaces

This article presents the nucleate boiling heat transfer characteristics of acetone at one bar on smooth and enhanced circular stainless steel surfaces (SS 316) of 20 mm diameter for heat flux between 1 and 4 W cm^? 2, which mimic the operating condition of a typical immersion electronic cooling system. The experimental heat transfer coefficient from the smooth surface is validated against Borishanski correlation [1] within acceptable limits of ± 5%. The steel smooth surface is enhanced by providing 100 equally spaced indents of 0.5 mm diameter and 0.05 mm depth. The experimental results indicate that the enhanced surface shows a good shift in the boiling curve and thus, enhancing the nucleate boiling heat transfer at a lesser wall super heat when compared to the smooth surface by around 35% for tested condition. The effect of subcooling on nucleate boiling in enhanced surface reveal that the heat transfer coefficient degrade by 40 to 55% for a sub cooling of 5 to 10 K. The influence of material is studied by a similar enhanced surface made of brass and compared for the same working condition. The brass enhanced surface showed an improved of around 50% against the steel-enhanced surface. Also, the influence of fluid is studied by comparing acetone and n-pentane, which showed that the latter an enhancement in heat transfer coefficient of 50% over the former.     

Jump-reduced immersed boundary method for compressible flow

The main challenge of the immersed boundary approach is the proper enforcement of boundary conditions on the body interface without any spurious oscillations, which are induced by the nongrid-conforming boundary configuration. In this study, a new sharp interface ghost-cell immersed boundary method (IBM) is proposed for obtaining solutions near the immersed boundary with a high order of accuracy. The main idea is “jump-reduction” instead of jump-correction across the boundary interface by combining the ghost-cell method with the flow reconstruction method. In the proposed IBM, the unknown values at the three points, that is, boundary points, ghost cell, and flow field reconstruction point are solved simultaneously using equations formulated by the moving least-squares interpolation method. It is a hybrid of ghost-cell and flow reconstruction methods, correlated with interface values, which result in a reduced jump-discontinuity. In addition, a discontinuity-distinguishing algorithm is introduced so that the low-order method is applied only to the discontinuous or non smooth region, while the current high-order method is applied elsewhere. Reduced jump-discontinuity of the proposed IBM has been verified in both subsonic and supersonic flow using fundamental benchmark problems. We observed that the reduced jump-discontinuity does not hamper the mass conservation and shows even better conservation property than conventional methods due to the nonoscillatory performance in smooth regions. The numerical results further confirm the ability of the proposed IBM to solve complex flow physics with high-order accuracy and improved stability.