With the increasing attention to environmental protection and strict national standards, the production of high-quality clean gasoline is more and more required in modern refineries. At present, the molecular-level online modeling of the gasoline ble...
Organic-modified ceramics (Ormocer) are an outstanding class of hybrid materials due to the fact of their various excellent properties, and they have been successfully used in two-photon polymerization microfabrication fields. A series of functional...
A new local ab initio molecular dynamics method, namely elongation molecular dynamics (ELG-MD) is proposed for highly efficient simulations of aperiodic polymer systems. ELG-MD combines the elongation method (ELG) with the Gear predictor corrector (G...
Cavity analysis in molecular dynamics is important for understanding molecular function. However, analyzing the dynamic pattern of molecular cavities remains a difficult task. In this paper, we propose a novel method to topologically represent molecu...
The influence of heating conditions, heating temperature, and heating time on the formation of a thin carbonate-containing hydroxyapatite (CA) film onto partially stabilized zirconia using a molecular precursor method was evaluated. The molecular pre...
The hyaluronic acid (HA) global market growth can be attributed to its use in medical, cosmetic, and pharmaceutical applications; thus, it is important to have validated, analytical methods to ensure confidence and security of its use (and to save ti...
It has been more than 30 years since the first ordered mesoporous silica molecular sieve (MCM-41) was reported, but the enthusiasm for exploiting mesoporous silica is still growing due to its superior properties, such as its controllable morphology,...
The tensile stress generated by the superposition of two reflection waves in the target plays a critical role in explaining plate-impact-induced spalling. A method of images is proposed to simulate the physical process of wave superposition and this...
Thermal conductivities of polybutadiene rubbers crosslinked by 2.4 and 2.8 phr of sulfur have been found to be functions of temperature via molecular dynamics (MD) simulations using the Green–Kubo method. From an analysis of the heat flux autoc...
In view of the current problems of slow crystallization rate, varying grain sizes, complex process conditions, and low safety in the preparation of CL−20/TNT cocrystal explosives in the laboratory, an opposite spray crystallization method is pr...
In this study, we consider a potential expressed as a hyperbolic-sine function aiming to achieve the energy eigenvalues in a closed form, that is, as an analytical expression. Based on this, the Schrödinger equation is constructed within the fra...
Despite great advances in X-ray absorption spectroscopy for the investigation of small molecule electronic structure, the application to biosystems of experimental techniques developed within this research field remains a challenge. To partially circ...
The electronic circular dichroism (ECD) spectra of aqueous d-glucose and d-galactose were modeled using a theoretical–computational approach combining molecular dynamics (MD) simulations and perturbed matrix method (PMM) calculations, hereafter...
Radiochromic films change color upon exposures to radiation doses as a result of solid-state polymerization (SSP). Commercially available radiochromic films are primarily designed for, and have become widely used in, clinical X-ray dosimetry. However...
Polo-like kinase 1 (PLK1) plays a pivotal role in cell division regulation and emerges as a promising therapeutic target for cancer treatment. Consequently, the development of small-molecule inhibitors targeting PLK1 has become a focal point in conte...
In this work, few-layer graphene materials were produced from Fe-lignin nanocomposites through a molecular cracking and welding (MCW) method. MCW process is a low-cost, scalable technique to fabricate few-layer graphene materials. It involves prepari...
Staphylococcus aureus is a globally crucial foodborne pathogen that can cause diarrhea, vomiting, and bloodstream infection in immunocompromised individuals. S. aureus has three predominant sequence types (STs) (ST7, ST188 and ST398) that are prevale...
12 June 2020
The development of immobilized photocatalyst as a strategy for problematic electronics wastewater reuse is described in this study. The strategy was to perform separate rinsing, mostly consisting of low molecular weight compounds, and to decompose th...
The scattering of gases on solid surfaces plays a vital role in many advanced technologies. In this study, the scattering behavior of helium on graphene surfaces was investigated, including the thermal accommodation coefficient (TAC), outgoing zenith...
The Hippo pathway is an important signaling pathway modulating growth control and cancer cell proliferation. Dysregulation of the Hippo pathway is a common feature of several types of cancer cells. The modulation of the interaction between yes-associ...
Lipid nanocarriers have a great potential for improving the physicochemical characteristics and behavior of poorly water-soluble drugs, such as aqueous dispersibility and oral bioavailability. This investigation presents a novel nanostructured lipid...
A comprehensive 3D-quantitative structure–activity relationship (QSAR) pharmacophore model was constructed using the values of comprehensive biodegradation/photodegradation effects of 17 organophosphorus flame retardants (OPFRs) evaluated by a...
The accurate prediction of binding free energy is a major challenge in structure-based drug design. Quantum mechanics (QM)-based approaches show promising potential in predicting ligand–protein binding affinity by accurately describing the beha...
Covert mortality nodavirus (CMNV), the pathogen of viral covert mortality disease (VCMD), has caused serious economic losses of shrimp aquaculture in Southeast Asian countries and China in the past decade. In view of that the rapid and accurate labor...
Extracellular vesicles (EV) heterogeneity is a crucial issue in biology and medicine. In addition, tumor-associated macrophages are key components in cancer microenvironment and immunology. We developed a combination method of size exclusion chromato...
In this study, a hyaluronic acid (HA)-coated glabridin nanoemulsion was developed for enhanced macrophage uptake using the phase inversion temperature (PIT) method. The optimized cationic nanoemulsion consisted of a 10% w/w 60:40 peppermint oil:virgi...
This paper presents our study on the use of dissipative particle dynamics (DPD) simulations to discover the flow behavior in ultra high molecular weight polyethylene/polyamide 6 (UHMWPE/PA6) blends associated with extensional-shear coupled flow, base...
A generally applicable computer algorithm for the calculation of the seven molecular descriptors heat of combustion, logPoctanol/water, logS (water solubility), molar refractivity, molecular polarizability, aqueous toxicity (protozoan growth inhibit...
Aquaculture is the fastest-growing food-producing sector, with a global production of 122.6 million tonnes in 2020. Nonetheless, aquatic animal production can be hampered by the occurrence of viral diseases. Furthermore, intensive farming conditions...
With increasing concerns about public health and the development of molecular techniques, new detection tools and the combination of existing approaches have increased the abilities of pathogenic bacteria monitoring by exploring new biomarkers, incre...
Helminth infections caused by soil-transmitted species, like Ascaris lumbricoides, Trichuris trichiura, and hookworms, affect over one billion people worldwide, yet accurate diagnosis remains challenging due to low sensitivity of microscopy in detect...
Cyanobacteria (blue-green algae) can accumulate to form harmful algal blooms (HABs) on the surface of freshwater ecosystems under eutrophic conditions. Extensive HAB events can threaten local wildlife, public health, and the utilization of recreation...
Birds are highly social and must be paired in order to increase their welfare. Most bird species are monomorphic; therefore, molecular sexing helps provide appropriate welfare for birds. Moreover, early sex determination can be of great value for bir...
The valorization of shrimp shell waste is crucial for promoting sustainability and a circular economy. This study aimed to extract chitin from the exoskeletal residues of deep-water rose shrimp (Parapenaeus longirostris) sourced from the Marmara Sea...
Helicobacter pylori is one of the most common cause of human infections. Infected patients develop chronic active gastritis in all cases, which can lead to peptic ulcer, atrophic gastritis, gastric cancer and gastric MALT-lymphoma. The prevalence of...
Aspergillosis includes a variety of diseases caused by species of the genus Aspergillus, ranging from non-invasive allergic diseases to chronic, invasive pulmonary infections, which are potentially fatal in immunocompromised hosts. Therefore, there i...
The Ag-nanoparticles (Ag-NP)/TiO2 composite thin films with various amounts of Ag (10 mol% ≤ n ≤ 80 mol%) were examined as a potential photocatalyst by decoloration reaction of methylene blue (MB) in an aqueous solution. These composite thin films of...
Early-onset sepsis (EOS) is a global health issue, considered one of the primary causes of neonatal mortality. Diagnosis of EOS is challenging because its clinical signs are nonspecific, and blood culture, which is the current gold-standard diagnosti...
Sweetener synergy is the phenomenon in which certain combinations of sweeteners work more effectively than the theoretical sum of the effects of each components. It provides benefits in reducing sweetener dosages and improving their sweetness. Many m...
Staphylococcus aureus is an opportunistic pathogen responsible for a wide range of infections in humans, such as skin and soft tissue infections, pneumonia, food poisoning or sepsis. Historically, S. aureus was able to rapidly adapt to anti-staphyloc...
A new second nearest-neighbor modified embedded-atom model-based PtTi binary interatomic potential was developed by improving the pure Pt unary descriptions of the pre-existing interatomic potential. Specifically, the interatomic potential was develo...
Encephalitozoon cuniculi is a microsporidian widely spread in rabbits (Oryctolagus cuniculus) and other species, including humans, causative of neurological disorders or remaining in a latent state in the host organism. The aim of this study was to e...
Metals are beneficial to life, but the presence of these elements in excessive amounts can harm both organisms and the environment; therefore, detecting the presence of metals is essential. Currently, metal detection methods employ powerful instrumen...
The Hippo pathway controls organ size and homeostasis and is linked to numerous diseases, including cancer. The transcriptional enhanced associate domain (TEAD) family of transcription factors acts as a receptor for downstream effectors, namely yes-a...
Successive and pulsing loading methods were employed to evaluate the elastocaloric effects (eCEs) performance of the Fe14.6Ni(at%) alloy at 293 K by molecular dynamics (MD) simulation. The study included investigation of the loading methods and the c...
Zinc oxide (ZnO) is a versatile and inexpensive semiconductor with a wide direct band gap that has applicability in several scientific and technological fields. In this work, we report the synthesis of ZnO thin films via two simple and low-cost synth...
Based on the results of a quantum chemical calculation using the DFT method in the B3PW91/TZVP, OPBE/TZVP, M06/TZVP, and M062/Def2TZVP levels, the possibility of the existence of M(N13) chemical compounds (M = Mn, Fe) that are unknown for these eleme...
Molecular property prediction is an important task in drug discovery, and with help of self-supervised learning methods, the performance of molecular property prediction could be improved by utilizing large-scale unlabeled dataset. In this paper, we...
Molecular Connectivity is a method, which allows to discriminate different pharmacological activities on the basics of numeric parameters of the molecules in study, related with specific and exclusive indexes. In the present study, we propose two pot...
Rapid and reliable identification of Bacillus anthracis is of great importance, especially in the event of suspected deliberate release of anthrax spores. However, the identification of B. anthracis is challenging due to its high similarity to closel...
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