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361.
    
The zinc-dependent medium-chain alcohol dehydrogenase from Rhodococcus erythropolis (ReADH) is one of the most versatile biocatalysts for the stereoselective reduction of ketones to chiral alcohols. Despite its known broad substrate scope, ReADH only accepts carbonyl substrates with either a methyl or an ethyl group adjacent to the carbonyl moiety; this limits its use in the synthesis of the chiral alcohols that serve as a building blocks for pharmaceuticals. Protein engineering to expand the substrate scope of ReADH toward bulky substitutions next to carbonyl group (ethyl 2-oxo-4-phenylbutyrate) opens up new routes in the synthesis of ethyl-2-hydroxy-4-phenylbutanoate, an important intermediate for anti-hypertension drugs like enalaprilat and lisinopril. We have performed computer-aided engineering of ReADH toward ethyl 2-oxo-4-phenylbutyrate and octanone derivatives. W296, which is located in the small binding pocket of ReADH, sterically restricts the access of ethyl 2-oxo-4-phenylbutyrate, octan-3-one or octan-4-one toward the catalytic zinc ion and thereby limits ReADH activity. Computational analysis was used to identify position W296 and site-saturation mutagenesis (SSM) yielded an improved variant W296A with a 3.6-fold improved activity toward ethyl 2-oxo-4-phenylbutyrate when compared to WT ReADH (ReADH W296A: 17.10 U/mg and ReADH WT: 4.7 U/mg). In addition, the regioselectivity of ReADH W296A is shifted toward octanone substrates. ReADH W296A has a more than 16-fold increased activity toward octan-4-one (ReADH W296A: 0.97 U/mg and ReADH WT: 0.06 U/mg) and a more than 30-fold decreased activity toward octan-2-one (ReADH W296A: 0.23 U/mg and ReADH WT: 7.69 U/mg). Computational and experimental results revealed the role of position W296 in controlling the substrate scope and regiopreference of ReADH for a variety of carbonyl substrates.  相似文献   
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363.
    
Autistic Spectrum Disorder (ASD) is a cognitive disease which leads to the loss of linguistic, communicative, cognitive, and social skills and abilities. Patients with ASD have diverse troubles such as sleeping problems. The role of genetic and environmental factors is of great importance in its pathophysiology. Early diagnosis provides an improved overall mental health of the patients. This study aimed to identify the important attributes for the best detection of this disorder in children, adolescents and adults. To achieve this aim, Recursive Feature Elimination and Stability Selection methods that consider important attributes for target class were proposed. The attributes collected from autism screening methods and other attributes such as age and gender were examined for the disease. The results verified the combining of feature selection method and machine learning algorithm within the frame of accuracy, sensitivity and specificity evaluation metrics.  相似文献   
364.
Kuru  Cihan  Alaf  Mirac  Simsek  Yunus E. 《Catalysis Letters》2021,151(8):2228-2236
Catalysis Letters - Transition metal dichalcogenides (TMDs) hold a great promise to replace Pt-based catalysts for hydrogen evolution reaction (HER). Among those, MoS2 has been the center of...  相似文献   
365.
In this study, gallium oxide (Ga2O3) thin films were deposited on sapphire and n-Si substrates using Ga2O3 target by radio frequency magnetron sputtering (RFMS) at substrate temperature of 300 °C at variable RF power and deposition pressure. The effects of deposition pressure and growth power on crystalline structure, morphology, transmittance, refractive index and band gap energy were investigated in detail. X-ray diffraction results showed that amorphous phase was observed in all the as-deposited thin films except for the thin films grown at low growth pressure. All the films showed conversion to poly-crystal β-Ga2O3 phase after annealing process. When the deposition pressure increased from 7.5 mTorr to 12.20 mTorr, change in the 2D growth mode to 3D columnar growth mode was observed from the SEM images. Annealing clearly showed formation of larger grains for all the thin films. Lower transmission values were observed as the growth pressure increases. Annealing caused to obtain similar transmittance values for the thin films grown at different pressures. It was found that a red shift observed in the absorption edges and the energy band gap values decrease with increasing growth pressure. For as-deposited and annealing films, increasing sputtering power resulted in the increase refractive index.  相似文献   
366.
    
Paulownia wood was used as a raw material in the preparation of activated carbon by chemical activation with phosphoric acid. The conversion of wood into activated carbon consists of sample preparation, impregnation, carbonization, and finishing. Mass changes associated with the impregnation, filtration, carbonization, and washing processes were measured, and the yields of these processes were calculated and analyzed. The effects of final carbonization temperature (300–600°C) and impregnation ratio (1–4) on the yields of chemical activation stages were investigated. Experimental results show that the final carbonization temperature and impregnation ratio have a significant effect on the yield of these stages.  相似文献   
367.
Stretching metallic conductors to large deformations while maintaining a low and constant electrical resistance is one of the main challenges in stretchable electronics technologies. Here, we report the conservation of conductivity for deformations of up to 100% in 80 and 500 nm thick gold films deposited on rough polydimethylsiloxane (PDMS) substrates. The roughness is produced by curing PDMS on sand-blasted or surface-etched masters. Under stretching, roughness creates a fine-scale inhomogeneous stress state within the film and a non-percolating crack pattern develops, preserving the conductivity. Compared to smooth surfaces, the strain corresponding to electrical failure is increased by a factor >50. By combining the roughness effect with prestretching of the substrate during deposition, a fine-scale random wrinkling morphology develops and the stretchability is enhanced even further. The stretchability is finally improved by increasing the thickness of the film. These synergistic effects can be explained based on fracture mechanics arguments. Finally, a high number of large deformation cycles can be accommodated without electrical failure.  相似文献   
368.
Nonlinear buckling behavior of stiffened composite B–Al plates was analyzed by means of finite element analysis (FEA) method. In the method, the composite material was taken as B matrix into which Al fibers were embedded in different configurations. The laminated B–Al material in the form of rectangular plates was subjected to lateral compressive loading. It is observed that stiffeners have significant effect on the buckling behavior of plates under compressive loading and for various geometrical configurations. The stiffeners used in the modeling are one-sided and have rectangular cross-sections. It is found that there are physically important loading intervals and the critical buckling modes make transitions back and forth between stable and unstable states. Bifurcation buckling regions resulting from various configurations of fiber orientations and different plate aspect ratios are determined. The whole analysis is performed by using ANSYS finite element computations. Only the buckling patterns of stiffened plate configurations under simply supported boundary conditions are studied. Distributions of compressive stresses (σx) vs in-plane contractions (u) and compressive stresses (σx) vs out-of plane deflections (δ) are obtained. Nonlinear analysis of the C2 fiber configuration yields the safest critical buckling stress amongst C1, C2, C3 and C4 configurations. It is concluded that FEA method for the nonlinear buckling analysis generates accurate results.  相似文献   
369.
    
This study aims to develop poly(vinyl chloride) (PVC) composites prepared by melt mixing by using a combination of talc and calcined kaolin as filler in order to improve the disadvantages of rigid PVC, which is widely used in industry, such as poor mechanical properties and low thermal stability. In addition, PVC/talc and PVC/calcined kaolin composites were also examined for comparison. The calcined kaolin is modified with urea to increase the surface area (chemical treatment), while the surface of both fillers is coated with stearic acid for good compatibility with PVC (mechanical treatment). Scanning electron microscopy micrographs showed homogeneous distribution of mechanically processed fillers. Attenuated total reflectance–Fourier-transform infrared spectroscopy analysis revealed successful coating of the fillers with stearic acid. Also, new bands were detected in the spectrum of urea-treated calcined kaolin, showing an effective chemical treatment. It has been observed that the treatment of fillers improves the mechanical properties of PVC. Thermogravimetric results showed that delaminated calcined kaolin increased the thermal stability of PVC composites. The results of this study proved that binary filler composites combine good properties of both (synergistic effect) and good filler dispersion can be obtained by using stearic acid and urea.  相似文献   
370.
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