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Structure and in silico simulations of a cold-active esterase reveals its prime cold-adaptation mechanism
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Here we determined the structure of a cold active family IV esterase (EstN7) cloned from Bacillus cohnii strain N1. EstN7 is a dimer with a classical α/β hydrolase fold. It has an acidic surface that is thought to play a role in cold-adaption by retaining solvation under changed water solvent entropy at lower temperatures. The conformation of the functionally important cap region is significantly different to EstN7's closest relatives, forming a bridge-like structure with reduced helical content providing greater access to the active site through more than one substrate access tunnel. However, dynamics do not appear to play a major role in cold adaption. Molecular dynamics at different temperatures, rigidity analysis, normal mode analysis and geometric simulations of motion confirm the flexibility of the cap region but suggest that the rest of the protein is largely rigid. Rigidity analysis indicates the distribution of hydrophobic tethers is appropriate to colder conditions, where the hydrophobic effect is weaker than in mesophilic conditions due to reduced water entropy. Thus, it is likely that increased substrate accessibility and tolerance to changes in water entropy are important for of EstN7's cold adaptation rather than changes in dynamics.

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Publication Date
Thu Feb 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Identification, Antioxidant, Molecular Docking, and In Silico ADME Study for Some New Derivatives Containing Thiourea Moiety
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Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),

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Publication Date
Fri Sep 26 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Teeth Displacement and Palatal Adaptation of Autoclave Cured acrylic resin with Various Palates and Investments.
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Background: The denture base inaccuracies during processing negatively influence the retention and stability of finished complete denture. The aims of this study were to evaluate teeth movement and palatal adaptation of autoclave cured denture bases and their relationship with palatal depths and investments. Materials and methods: A nightly maxillary complete dentures prepared, processed and organized to be tested as follows: 1. Processing methods: water bath and autoclave with both fast and slow cycles. 2. Palatal depth: shallow, medium and deep. 3. Investing medium: stone and silicone. For every finished denture, two measurements were done: first: teeth movement by attaching metallic reference screws on the right and left centrals, first

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Pharmaceutical Negative Results
Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach
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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
A New Cipher Based on Feistel Structure and Chaotic Maps
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Chaotic systems have been proved to be useful and effective for cryptography. Through this work, a new Feistel cipher depend upon chaos systems and Feistel network structure with dynamic secret key size according to the message size have been proposed. Compared with the classical traditional ciphers like Feistel-based structure ciphers, Data Encryption Standards (DES), is the common example of Feistel-based ciphers, the process of confusion and diffusion, will contains the dynamical permutation choice boxes, dynamical substitution choice boxes, which will be generated once and hence, considered static,

            While using chaotic maps, in the suggested system, called

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Publication Date
Fri Sep 29 2023
Journal Name
International Journal Of Applied Mechanics And Engineering
Fuzzy logic control of active suspension system equipped with a hydraulic actuator
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In this paper, the Active Suspension System (ASS) of road vehicles was investigated. In addition to the conventional stiffness and damper, the proposed ASS includes a fuzzy controller, a hydraulic actuator, and an LVDT position sensor. Furthermore, this paper presents a nonlinear model describing the operation of the hydraulic actuator as a part of the suspension system. Additionally, the detailed steps of the fuzzy controller design for such a system are introduced. A MATLAB/Simulink model was constructed to study the proposed ASS at different profiles of road irregularities. The results have shown that the proposed ASS has superior performance compared to the conventional Passive Suspension System (PSS), where the body displacemen

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Publication Date
Mon Aug 19 2024
Journal Name
Chemical Papers
In vitro and in silico evaluation of 4'-hydroxy-[1,1'-biphenyl]-4-carbohydrazide Schiff base and oxadiazole derivatives targeting EGFR allosteric site
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Publication Date
Wed Sep 15 2021
Journal Name
Al-academy
Contemporary experimental currents and its impact on the structure of the contemporary Iraqi theatrical text "The epic theater as a model": هيثم حمزة سلمان الحمداني
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  In this research study, I tried to trace the epic effect to learn how it was understood and how it was used. Following the descriptive and analytical approach in the research, the first chapter dealt with a presentation of the methodological framework of the problem, the goal, the limits of the research, the importance and the need for it and the definition of terms, as well as the theoretical framework which consisted of two topics, including the impact of the epic theater on the world theater and the second the effect of the epic theater on the Arab theater, This came by tracing the epic impact on the world stage of the Greeks, the Middle Ages, the Renaissance, and the Arab theater of the twentieth century.
As for the second

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Publication Date
Wed Dec 27 2017
Journal Name
Al-khwarizmi Engineering Journal
Kinetic and Mechanism of Oxidation of Oxalic Acid by Cerium (IV)
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Kinetic and mechanism studies of the oxidation of oxalic acid by Cerium sulphate have been carried out in acid medium sulphuric acid. The uv- vis. Spectrophotometric technique was used to follow up the reaction and the selected wavelength to be followed was 320 nm. The kinetic study showed that the order of reaction is first order in Ce(IV) and fractional in oxalic acid. The effect of using different concentration of sulphuric acid on the rate of the reaction has been studied a and it was found that the rate decreased with increasing the acid concentration. Classical organic tests was used to identify the product of the oxidation reaction, the product was just bubbles of CO2.

 

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Publication Date
Sat Jan 01 2005
Journal Name
Al-khwarizmi Engineering Journal
Kinetic and Mechanism of Oxidation of Oxalic Acid by Cerium (IV)
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Kinetic and mechanism studies of the oxidation of oxalic acid by Cerium sulphate have been carried out in acid medium sulphuric acid. The uv- vis. Spectrophotometric technique was used to follow up the reaction and the selected wavelength to be followed was 320 nm. The kinetic study showed that the order of reaction is first order in Ce(IV) and fractional in oxalic acid. The effect of using different concentration of sulphuric acid on the rate of the reaction has been studied a and it was found that the rate decreased with increasing the acid concentration. Classical organic tests was used to identify the product of the oxidation reaction, the product was just bubbles of CO2.

Publication Date
Thu Jul 01 2021
Journal Name
Journal Of Physics: Conference Series
Generalized Γ-n-Derivations on Prime Γ-Near-Rings
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Abstract<p>The main purpose of this paper is to define generalized Γ-n-derivation, study and investigate some results of generalized Γ-n-derivation on prime Γ-near-ring G and <italic>K</italic> be a nonzero semi-group ideal of <italic>G</italic> which force G to be a commutative ring.</p>
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