The prediction of molecular physicochemical properties—such as solubility, hydration free energy, and lipophilicity—plays a crucial role in multiple fields, including drug discovery and materials science. Current prediction methods predom...
Star-shaped polymers are very attractive because of their potential application ability in various technological areas due to their unique molecular topology. Thus, information on the molecular structure and chain characteristics of star polymers is...
The emulsifying capacity of bovine bone protein extracted using high-pressure hot water (HBBP) has been determined to be good. Nevertheless, given that HBBP is a blend of peptides with a broad range of molecular weights, the distinction in emulsifyin...
This study aimed to explore the structural characteristics and antioxidant mechanism of donkey-hide gelatin peptides. After hydrolysis and ultrafiltration treatment, five gelatin peptides with different molecular weights (MWs) were obtained. Amino ac...
To clarify the structural evolution and thermal reactivity of Yili Kerke coal, raw and heat-treated samples were analyzed. Characterization combined proximate and ultimate analyses, TG, FTIR, XPS, 13C-NMR, and HRTEM. A molecular model with the formul...
The rational design of small building block molecules and understanding their molecular assemblies are of fundamental importance in creating new stimuli-responsive organic architectures with desired shapes and functions. Based on the experimental res...
Walnut protein isolate (WPI) was hydrolyzed using Alcalase for 0, 30, 60, 90, 120 and 150 min to investigate the effect of different hydrolysis times on the structure and antioxidant properties of walnut proteins. The identified peptides HADMVFY, NHC...
The characteristic polynomial (ChP) has found its use in the characterization of chemical compounds since Hückel’s method of molecular orbitals. In order to discriminate the atoms of different elements and different bonds, an extension of the classic...
Starches with different degrees of debranching (DBS30, DBS60, and DBS90) and sodium alginate were used as the wall material for encapsulating particles of Lacticaseibacillus rhamnosus GG (LGG). The structural characteristics of these encapsulated par...
Eggs are among the most nutritious foods in the world, a versatile ingredient in many food applications due to their functional attributes such as foaming, emulsifying, and coloring agents. Many studies have been reported on egg yolk fractionation an...
The spontaneous combustion of coal is a disaster associated with coal mining. In this study, the authors investigated the characteristics of spontaneous combustion of coal at different temperatures (room temperature, 50–500 °C with 50 °...
As one of the oldest plants cultivated by humans, hemp used to be banned in the United States but returned as a legal crop in 2018. Since then, the United States has become the leading hemp producer in the world. Currently, hemp attracts increasing a...
Silk sericin has garnered the attention of researchers as a promising biomaterial because of its good biocompatibility and high water retention. However, despite its useful properties, the poor storage stability of sericin has restricted its extensiv...
In order to help one to judge the friction properties of lubricating oils without tests, this paper intends to establish the correlation between the characteristic parameters of lubricating oils and the friction properties. The elastohydrodynamic and...
The ethanol precipitation method has been widely-used for Dendrobium officinale polysaccharides preparation. However, the alcohol-soluble fractions have always been ignored, which causes significant wastes of resources and energies. In this study, th...
The complex composition of lubricating base oils makes it difficult to analyze the influence of specific molecular structure on lubricating performance. To achieve this target, nine kinds of poly α-olefin molecules with different structure char...
Starch is one of the leading nutritional carbohydrates in the human diet; its characteristics, such as digestion rate, depend on molecular structure, and in particular, the molecular composition, type and length of amylopectin chains, which are known...
Epoxy-based composite materials, widely used in various industries such as coatings, adhesives, aerospace, electronics, and biomedical engineering, remain a topic of global interest due to their varying characteristics based on the base resin and cur...
In order to comprehend the molecular composition of coal and better understand the process of coal combustion, this study involved the development of a molecular structure model for Heiyanquan coal in Xinjiang, as well as the optimization and anneali...
Thrombosis has threatened human health in past decades. Bacillus nattokinase is a potential low-cost thrombolytic drug without side-effects and has been introduced into the consumer market as a functional food or dietary supplement. This review first...
To elucidate the mechanisms by which the hydrophobic hydrocarbon chain length of emulsifiers and the surface properties of aggregates influence the adhesive performance at the emulsified asphalt–aggregate interface, this study employed molecula...
The anti-cracking properties of polymer-modified asphalt depend largely on the molecular structure of the polymer modifier. However, the mysterious structure-performance relationship is still elusive. In this paper, three kinds of polymers with diffe...
The purpose of this experiment was to explore the relationship of protein functional groups (including amide I, amide II, α-helix, and β-sheet) in byproducts of seed-used pumpkin (pumpkin seed cake, pumpkin seed coat, and seed-used pumpkin...
Many researchers and scientists have contributed significantly to provide structural and molecular characterizations of biochemical interactions using microscopic techniques in the recent decade, as these biochemical interactions play a crucial role...
A new polycondensation aromatic rigid-chain polyester macroinitiator was synthesized and used to graft linear poly-2-ethyl-2-oxazoline as well as poly-2-isopropyl-2-oxazoline by cationic polymerization. The prepared copolymers and the macroinitiator...
In this study, a calcium-binding peptide was obtained by hydrolyzing tilapia bone and its osteogenic activity was evaluated. Animal protease was selected from nine enzymes, and its hydrolysate was purified through preparative and semi-preparative rev...
Low-temperature properties of high-density polyethylene (HDPE), low-density polyethylene (LDPE), linear low-density polyethylene (LLDPE), and their blends were studied. The analyzed low-temperature mechanical properties involve the deformation resist...
This study investigates lignite, long-flame coal, coking coal, and anthracite to elucidate the rank-dependent evolution of coal macromolecular structure and pore systems. Elemental/proximate analyses, FTIR, XPS, 13C NMR, and low-temperature N2 adsorp...
Wheat gluten properties can be improved by the application of nitrogen. This study investigates the effects of nitrogen application in the booting stage on glutenin polymerization during grain-filling and structural–thermal properties of gluten...
6 May 2020
The environmental pollution of quinolone antibiotics (QAs) has caused rising public concern due to their widespread usage. In this study, Gaussian 09 software was used to obtain the infrared spectral intensity (IRI) and ultraviolet spectral intensity...
Previous experimental investigations have established the indispensability of the C-terminal Lys-Arg residues in the toxic activity of the AapA1 toxin protein. AapA1 is classified as a type I toxin–antitoxin (TA) bacterial toxin, and the precis...
Antimicrobial peptides (AMPs) are bioactive macromolecules that exhibit antibacterial, antiviral, and immunomodulatory functions. They come from a wide range of sources and are found in all forms of life, from bacteria to plants, vertebrates, and inv...
A new species of freshwater alga, Chara zhengzhouensis, is described and illustrated based on material collected in a lake at Zhengzhou, in Henan Province, China. Phylogenetic analysis of sequence data from the 18s rDNA, rbcL, and atpB indicated the...
Aluminum nanoparticles (ANPs) possess a core–shell structure, yet the coupled roles of atomic stress and interfacial charge transfer in their slow-heating oxidation remain elusive. This study employs ReaxFF molecular dynamics simulations to inv...
The development of pyrene-based fluorescent assembled systems with desirable emission characteristics by reducing conventional concentration quenching and/or aggregation-induced quenching (ACQ) is highly desirable. In this investigation, we designed...
The aim of this study was to investigate whether subtle differences in molecular properties affected polymeric micelle characteristics and their ability to deliver poorly water-soluble drugs into the skin. D-α-tocopherol-polyethylene glycol 100...
Controlling metal corrosion can directly address the waste of metal and the environmental pollution and resource depletion caused by metal recycling, very significant factors for green and sustainable development. The addition of corrosion inhibitors...
Tight sandstone gas reservoirs are characterized by complex pore-throat structures, and the occurrence and transport of natural gas are jointly controlled by pore-throat size, mineral composition, water saturation, and other factors. Clarifying the i...
In this study, corn protein hydrolysates (CPT) were prepared via enzymatic hydrolysis using Alcalase and Protamex, and then fractionated by ultrafiltration into three molecular weight components: >5 kDa (CPT1), 3–5 kDa (CPT2), and <3 kDa...
Silver birch (Betula pendula Roth) is an economically important species in Northern Europe. The current research focused on the molecular background of different xylogenesis scenarios in the birch trunks. The study objects were two forms of silver bi...
Variations in starch pasting properties, considered an alternative potential quality classification parameter for rice starches, are directly controlled by the diverse starch molecular composition and structural features. Here, the starch characteris...
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) affects the COVID-19 pandemic in the world. The spike protein of the various proteins encoded in SARS-CoV-2 binds to human ACE2, fuses, and enters human cells in the respiratory system. Spi...
In this work, a laser dye of (E)-1-(4-chlorophenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one (DAP) was synthesized and examined as a new laser medium. The compound DAP’s photophysical properties were investigated under the influence of solvents, co...
The Knudsen effusion method with mass spectrometric control of the vapor composition was used to study the possibility of a congruent transition to the gas phase and to estimate the enthalpy of sublimation of metal-free tetrakis(1,2,5-thiadiazolo)por...
We report a simple and convenient approach to the one-pot synthesis of hyperbranched polyurethane-triazoles with desirable properties. This method is based on in situ generation of an AB2 + A2 + B4 azide-acetylene monomer mixture of known composition...
1,3-Thiazole derivatives are of interest in pharmacy, medicine, and agriculture as potential biologically active substances. We have proposed for the first time a convenient and effective method for the synthesis of amidoalkylated derivatives of 2-am...
Based on nanoarchitectonics and molecular dynamics simulations, we investigate the structural properties and diffusion pathway of Na atoms in sodium trisilicate over a wide temperature range. The structural and dynamics properties are analyzed throug...
11 October 2022
Compared with certain transition metals (e.g., iron, cobalt, and manganese), noble metals are less frequently applied in peroxymonosulfate (PMS)-based advanced oxidation processes (AOPs). Palladium (Pd), as one of noble metals, has been reported to p...
This study investigated the compatibility of lead with distinct crystal planes of Fe with a body-centered cubic (bcc) crystal structure and Ni with a face-centered cubic (fcc) crystal structure using molecular dynamics (MD) simulation. It was found t...
Pseudomonas aeruginosa is considered a priority pathogen by the World Health Organization due to its resistance to antibiotics. Isolates resistant to ciprofloxacin (CPFX), a bactericide commonly used against P. aeruginosa, usually carry the mutations...
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