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The field of computational protein engineering has been transformed by recent advancements in machine learning, artificial intelligence, and molecular modeling, enabling the design of proteins with unprecedented precision and functionality. Computational methods now play a crucial role in enhancing the stability, activity, and specificity of proteins for diverse applications in biotechnology and medicine. Techniques such as deep learning, reinforcement learning, and transfer learning have dramatically improved protein structure prediction, optimization of binding affinities, and enzyme design. These innovations have streamlined the process of protein engineering by allowing the rapid generation of targeted libraries, reducing experimental sampling, and enabling the rational design of proteins with tailored properties. Furthermore, the integration of computational approaches with high-throughput experimental techniques has facilitated the development of multifunctional proteins and novel therapeutics. However, challenges remain in bridging the gap between computational predictions and experimental validation and in addressing ethical concerns related to AI-driven protein design. This review provides a comprehensive overview of the current state and future directions of computational methods in protein engineering, emphasizing their transformative potential in creating next-generation biologics and advancing synthetic biology. [ABSTRACT FROM AUTHOR]

Mass spectrometry (MS) has revolutionized clinical chemistry, offering unparalleled capabilities for biomolecule analysis. This review explores the growing significance of mass spectrometry (MS), particularly when coupled with liquid chromatography (LC), in identifying disease biomarkers and quantifying biomolecules for diagnostic and prognostic purposes. The unique advantages of MS in accurately identifying and quantifying diverse molecules have positioned it as a cornerstone in personalized-medicine advancement. MS-based technologies have transformed precision medicine, enabling a comprehensive understanding of disease mechanisms and patient-specific treatment responses. LC-MS has shown exceptional utility in analyzing complex biological matrices, while high-resolution MS has expanded analytical capabilities, allowing the detection of low-abundance molecules and the elucidation of complex biological pathways. The integration of MS with other techniques, such as ion mobility spectrometry, has opened new avenues for biomarker discovery and validation. As we progress toward precision medicine, MS-based technologies will be crucial in addressing the challenges of individualized patient care, driving innovations in disease diagnosis, prognosis, and treatment strategies. [ABSTRACT FROM AUTHOR]

CdS films with a wide range of substrate temperatures as deposition parameters were fabricated on Corning Eagle 2000 glass substrates using RF magnetron sputtering. The crystallographic structure, microscopic surface texture, and stoichiometric and optical properties of each CdS film deposited at various substrate temperatures were observed to be highly temperature-dependent. The grown CdS thin films revealed a polycrystalline structure in which a cubic phase was mixed based on a hexagonal wurtzite phase. The relative intensity of the H(002)/C(111) peak, which represents the direction of the preferential growth plane, enhanced as the temperatures climbed from 25 °C to 350 °C. On the contrary, the intensity of the main growth peak at the higher temperatures of 450 °C and 500 °C was significantly reduced and exhibited amorphous-like behavior. The sharp absorption edge revealed in the transmission spectrum shifted from the long wavelength to the short wavelength region with the rise in the substrate temperature. The bandgap showed a tendency to widen from 2.38 eV to 2.97 eV when the temperatures increased from 25 °C to 350 °C. The CdS films grown at the temperatures of 450 °C and 500 °C exhibited glass-like transmittance with almost no interference fringes of light, which resulted in wide bandgap values of 3.09 eV and 4.19 eV, respectively. [ABSTRACT FROM AUTHOR]

The main obstacles in the melt-processing of hydroxyapatite (HA) and carbon fiber (CF) reinforced polyetheretherketone (PEEK) composite are the high melting temperature of PEEK, poor dispersion of HA nanofillers, and poor processability due to high filler content. In this study, we prepared PEEK/HA/CF ternary composite using two different non-melt blending methods; suspension blending (SUS) in ethanol and mechanofusion process (MF) in dry condition. We compared the mechanical properties and bioactivity of the composite in a spinal cage application in the orthopedic field. Results showed that the PEEK/HA/CF composite made by the MF method exhibited higher flexural and compressive strengths than the composite prepared by the SUS method due to the enhanced dispersibility of HA nanofiller. On the basis of in vitro cell compatibility and cell attachment tests, PEEK/HA/CF composite by mechanofusion process showed an improvement in in vitro bioactivity and osteo-compatibility. [ABSTRACT FROM AUTHOR]

To enhance the mechanical strength and bioactivity of poly(lactic acid) (PLA) to the level that can be used as a material for spinal implants, poly(glycolic acid) (PGA) fibers and hydroxyapatite (HA) were introduced as fillers to PLA composites. To improve the poor interface between HA and PLA, HA was grafted by PLA to form HA-g-PLA through coupling reactions, and mixed with PLA. The size of the HA particles in the PLA matrix was observed to be reduced from several micrometers to sub-micrometer by grafting PLA onto HA. The tensile and flexural strength of PLA/HA-g-PLA composites were increased compared with those of PLA/HA, apparently due to the better dispersion of HA and stronger interfacial adhesion between the HA and PLA matrix. We also examined the effects of the length and frequency of grafted PLA chains on the tensile strength of the composites. By the addition of unidirectionally aligned PGA fibers, the flexural strength of the composites was greatly improved to a level comparable with human compact bone. In the bioactivity tests, the growth of apatite on the surface was fastest and most uniform in the PLA/PGA fiber/HA-g-PLA composite. [ABSTRACT FROM AUTHOR]

To enhance the bioactivity of poly(lactic acid) (PLA), a potential bone repair material, without the lowering of mechanical strength, hydroxyapatite (HA) was introduced in the form of nanofibers as the filler for application in spinal implant materials. HA nanofibers (HANF) with aspect ratio as high as ~100 were synthesized by controlling the starting pH of the reaction. While the tensile and flexural strength of PLA/HANF composites were enhanced compared with those of PLA resin, and were higher for the composites with HANF of higher aspect ratio. To further strengthen the composites, HANF was grafted with PLA chain to form HANF-g-PLA, which could improve the interface between the HANF and matrix PLA. PLA/HANF-g-PLA composites showed even higher tensile and flexural strength than PLA/HANF composites, apparently due to the better dispersion and interfacial adhesion. The composite containing 10 wt% HANF-g-PLA showed the flexural strength of 124 MPa, which was 25% higher than that of PLA resin. In the bioactivity test using a simulated body fluid solution, the rate and uniformity of the apatite growth were observed to be higher for the composites with HANF, and were even higher for those with HANF-g-PLA. This study suggested the possibility of using the PLA/HANF-g-PLA composite in the field of spinal implant materials. [ABSTRACT FROM AUTHOR]

In order to investigate the effect of fluorination of graphene nanoflake on the dispersibility in polypropylene (PP) composites, fluorinated graphene oxide (FGO) was prepared by solvo-thermal reaction and applied as a filler of the PP nanocomposite. Due to the weakened inter-particle attraction among the graphene nanoflake and reduced surface energy difference between PP and the filler, PP/FGO composites showed better exfoliation and dispersion state of the filler compared with that of PP/graphene oxide (GO) or PP/reduced graphene oxide (RGO) composites. The improved exfoliation and dispersion of graphene nanoflake resulted in a significant reinforcement on the composites. The Young's modulus and tensile strength of PP composites filled with 2 wt% of FGO increased by 31% and 15%, respectively, compared with those of PP. [ABSTRACT FROM AUTHOR]

Copper sulfide (CuS) thin films were deposited on a glass substrate at room temperature using the radio-frequency (RF) magnetron-sputtering method at RF powers in the range of 40–100 W, and the structural and optical properties of the CuS thin film were investigated. The CuS thin films fabricated at varying deposition powers all exhibited hexagonal crystalline structures and preferred growth orientation of the (110) plane. Raman spectra revealed a primary sharp and intense peak at the 474 cm−1 frequency, and a relatively wide peak was found at 265 cm−1 frequency. In the CuS thin film deposited at an RF power of 40 W, relatively small dense particles with small void spacing formed a smooth thin-film surface. As the power increased, it was observed that grain size and grain-boundary spacing increased in order. The binding energy peaks of Cu 2p3/2 and Cu 2p1/2 were observed at 932.1 and 952.0 eV, respectively. Regardless of deposition power, the difference in the Cu2+ state binding energies for all the CuS thin films was equivalent at 19.9 eV. We observed the binding energy peaks of S 2p3/2 and S 2p1/2 corresponding to the S2− state at 162.2 and 163.2 eV, respectively. The transmittance and band-gap energy in the visible spectral range showed decreasing trends as deposition power increased. For the CuS/tin sulfide (SnS) absorber-layer-based solar cell (glass/Mo/absorber(CuS/SnS)/cadmium sulfide (CdS)/intrinsic zinc oxide (i-ZnO)/indium tin oxide (ITO)/aluminum (Al)) with a stacked structure of SnS thin films on top of the CuS layer deposited at 100 W RF power, an open-circuit voltage (Voc) of 115 mA, short circuit current density (Jsc) of 9.81 mA/cm2, fill factor (FF) of 35%, and highest power conversion efficiency (PCE) of 0.39% were recorded. [ABSTRACT FROM AUTHOR]