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Study on mass transfer and heat transfer in transition zone of short-path distillation separation equipment based on N-dodecanol and N-hexadecanol
Based on the fact that the distance between the heat exchange surfaces has little influence on the separation efficiency in the short-path...
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Comprehensive study on structural, optical, mechanical and radiation blocking nature of Eu3+-doped bismuth tellurite glasses
A novel glass system B 2 O 3 –SiO 2 –Bi 2 O 3 –TeO 2 –BaO–ZnO doped with Eu 2 O 3 ( x = 0–4 mol%) is fabricated through melt-quench technique and coded as BiTeEu-x....
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Mutational analysis of catalytic site domain of CCHFV L RNA segment
IntroductionCrimean-Congo haemorrhagic fever virus (CCHFV) has tripartite RNA genome and is endemic in various countries of Asia, Africa and Europe.
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Dynamics of loops surrounding the active site architecture in GH5_2 subfamily TfCel5A for cellulose degradation
BackgroundLignocellulose is the most abundant natural biomass resource for the production of biofuels and other chemicals. The efficient degradation...
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Identification of natural antimicrobial peptides mimetic to inhibit Ca2+ influx DDX3X activity for blocking dengue viral infectivity
Viruses are microscopic biological entities that can quickly invade and multiply in a living organism. Each year, over 36,000 people die and nearly...
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Structural insights into the inhibition of the nsP2 protease from Chikungunya virus by molecular modeling approaches
Chikungunya virus (CHIKV) is the etiological agent of the Chikungunya fever which has spread worldwide. Clinically, this disease may lead to...
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Structural and Functional Characterization of Obesumbacterium proteus Phytase: A Comprehensive In-Silico Study
Phytate, also known as myoinositol hexakisphosphate, exhibits anti-nutritional properties and possesses a negative environmental impact. Phytase...
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Enhancing the Thermostability of Cellulase from Clostridium thermocellum via Salt Bridge Interactions
Improving the thermal stability of enzymes is an essential factor in the industrial applications of enzymes. Many methods related to increased...
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Identification of novel C-15 fluoro isosteviol derivatives for GABA-AT inhibition by in silico investigations
ContextThe treatment of epilepsy is associated with the inhibition of γ-aminobutyric acid-aminotransferase (GABA-AT), which suppresses the...
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In Silico Repurposing of a Novel Inhibitor (drug) of EGFR and VEGFR-2 Kinases of Cancer by Pharmacokinetics, Toxicity, Molecular Docking, and Molecular Dynamics Simulation
Vascular endothelial growth factor is an angiogenic that promotes the development and metastasis of tumors (VEGF). The epidermal growth factor...
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Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study
ContextQuantum mechanical calculations involving electron correlation, frequency dispersion, and solvent effects were carried out to examine the...
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Investigate the significance of DES to enhance the solubility of noscapine: DFT calculations, MD simulations, and experimental approach
In the present work, investigation of the choline chloride-urea base deep eutectic solvents (DES) in various solvents has been performed to explore...
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Potential antiviral peptides against the nucleoprotein of SARS-CoV-2
Nucleoprotein is a conserved structural protein of SARS-CoV-2, which is involved in several functions, including replication, packaging, and...
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Microphase Separation of Semiflexible Ring Diblock Copolymers
Aiming at the difficult problem of solving the conformation statistics of complex polymers, this study presents a novel and concise conformation...
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Rational design of a negative photochromic spiropyran-containing fluorescent polymeric nanoprobe for sulfur dioxide derivative ratiometric detection and cell imaging
It is highly desirable to develop high-performance ratiometric fluorescent probes for SO 2 derivative detection and realize their application in...
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Recent Development of the Fragment Molecular Orbital Method in GAMESS
The development of the fragment molecular orbital (FMO) method in GAMESS is reviewed, summarizing implemented physical properties and computational...
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Insight on the mechanism of hexameric Pseudin-4 against bacterial membrane-mimetic environment
As an alternative to antibiotics, Antimicrobial Peptides (AMPs) possess unique properties including cationic, amphipathic and their abundance in...
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Identification of FDA-approved drugs against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through computational virtual screening
The SARS-CoV-2 coronavirus is responsible for the COVID-19 outbreak, which overwhelmed millions of people worldwide; hence, there is an urgency to...
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Label-Free Method Development for Hydroxyproline PTM Map** in Human Plasma Proteome
Post-translational modifications (PTMs) impart structural heterogeneities that can alter plasma proteins' functions in various pathophysiological...
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6-Ethoxy-4- N-(2-morpholin-4-ylethyl) -2-N-propan-2-yl-1,3, 5-triazine-2, 4-diamine endows herbicidal activity against Phalaris minor a weed of wheat crop field: An in -silico and experimental approaches of herbicide discovery
Phalaris minor is a major weed of wheat crop which has evolved resistance against herbicides. Isoproturon is the most accepted herbicide...
