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    Wyświetlanie 1-6 z 6
    Tytuł:
    A nanoscale simulation study of elastic properties of gaspeite
    Autorzy:
    Benazzouz, B.-K.
    Powiązania:
    https://bibliotekanauki.pl/articles/178463.pdf
    Data publikacji:
    2014
    Wydawca:
    Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
    Tematy:
    carbonate rock
    gaspeite
    molecular dynamic
    elastic properties
    pressure effect
    skała węglanowa
    gaspeit
    dynamika molekularna
    właściwości sprężyste
    wpływ ciśnienia
    Opis:
    The study of structural and mechanical properties of carbonate rock is an interesting subject in engineering and its different applications. In this paper, the crystal structure of gaspeite (NiCO3) is investigated by carrying out molecular dynamics simulations based on energy minimization technique using an interatomic interaction potential. At first, we focus on the structural properties of gaspeite mineral. And then, the elastic properties are calculated, including the elastic constants, bulk modulus, shear modulus, the S- and P-wave velocities. In the next part of this paper, the pressure effect will be studied on the structural and elastic properties of NiCO3 at high pressure.
    Źródło:
    Studia Geotechnica et Mechanica; 2014, 36, 2; 9-16
    0137-6365
    2083-831X
    Pojawia się w:
    Studia Geotechnica et Mechanica
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Molecular dynamic simulations study of 2-((2- (decyloxy)ethyl)amino)lauric acid adsorption on the α-quartz (1 0 1) surface
    Autorzy:
    Luo, Binbin
    Zhu, Yimin
    Sun, Chuanyao
    Li, Yanjun
    Han, Yuexin
    Powiązania:
    https://bibliotekanauki.pl/articles/109736.pdf
    Data publikacji:
    2019
    Wydawca:
    Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
    Tematy:
    α-quartz
    molecular dynamic
    2-((2-(decyloxy)ethyl)amino)lauric acid
    flotation mechanism
    Opis:
    Adsorption mechanism of a novel amphoteric collector 2-((2-(decyloxy)ethyl)amino)lauric acid (CH<3>dolny(CH2)9CH(NH(CH2)3-O-(CH2)9CH3)COOH, LDEA) on the α-quartz (1 0 1) surface has been investigated through molecular dynamic (MD) simulation calculations at a molecular level. The adsorption process showed that the LDEA collector could be adsorbed onto α-quartz’s (1 0 1) surface as the H atom in the polar carboxyl and amino functional group of the collector moved closer to the O atom of quartz (1 0 1) surface. The interaction energies of the collector LDEA molecule and its ionic derivative species on α-quartz surfaces in vacuum and aqueous solutions are in the order of pH 4 < pH 12 < in vacuum < pH 10 < pH 6, which demonstrating that the α-quartz (1 0 1) surface could absorb the collector LDEA in the forms of electrostatic and hydrogen bonding interactions. It also reveals that the optimal pulp pH range for LDEA adsorption on α-quartz’s surface is between neutral and weak alkali environment (pH 6 - 10). The trend obtained from molecular modeling has been validated by microflotation studies on quartz at different pHs.
    Źródło:
    Physicochemical Problems of Mineral Processing; 2019, 55, 5; 1209-1216
    1643-1049
    2084-4735
    Pojawia się w:
    Physicochemical Problems of Mineral Processing
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Studies of trans- and cis-xylomollin molecular structures using molecular dynamics simulations
    Autorzy:
    Mahboub, R.
    Powiązania:
    https://bibliotekanauki.pl/articles/411704.pdf
    Data publikacji:
    2012
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    xylomolin
    irydoid
    dynamika molekularna
    xylomollin
    trans-fused iridoid
    modeling structure
    molecular dynamic
    Opis:
    The present work describes the comparative study of the trans- and the cis-xylomollin structures. We have determined the two bridgehead H5 and H9 configurations using simulation calculations for both trans- and cis- distereoisomers. Molecular Dynamic (MD) simulations of the trans- and cis- xylomollin were performed with an efficient program. The geometries, interaction energies, bonds, angles, and the Van der Waals (VDW) interactions were carried out in solution and gas phases. This comparative study shows that the trans-xylomollin acquires the high configuration energy under the AMBER field using MD method. This molecule reaches its high stable configuration state in solution environment. Our MD simulation results are goods and in agreement with those of literature.
    Źródło:
    International Letters of Chemistry, Physics and Astronomy; 2012, 5; 46-58
    2299-3843
    Pojawia się w:
    International Letters of Chemistry, Physics and Astronomy
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Application of Fragment Molecular Orbital Method to investigate dopamine receptors
    Autorzy:
    Preikša, Jokūbas
    Śliwa, Paweł
    Powiązania:
    https://bibliotekanauki.pl/articles/93092.pdf
    Data publikacji:
    2019
    Wydawca:
    Państwowa Wyższa Szkoła Zawodowa w Tarnowie
    Tematy:
    Fragment Molecular Orbital
    molecular dynamic
    dopamine receptor
    Fragment Molecular Orbital (FMO)
    dynamika molekularna
    receptor dopaminowy
    Opis:
    GPCRs are a vast family of seven-domain transmembrane proteins. This family includes dopamine receptors (D1, D2, D3, D4, and D5), which mediate the variety of dopamine-controlled physiological functions in the brain and periphery. Ligands of dopamine receptors are used for managing several neuropsychiatric disorders, including bipolar disorder, schizophrenia, anxiety, and Parkinson’s disease. Recent studies have revealed that dopamine receptors could be part of multiple signaling cascades, rather than of a single signaling pathway. For these targets, a variety of experimental and computational drug design techniques are utilized. In this work, dopamine receptors D2, D3, and D4 were investigated using molecular dynamic method as well as computational ab initio Fragment Molecular Orbital method (FMO), which can reveal atomistic details about ligand binding. The results provided useful insights into the significances of amino acid residues in ligand binding sites. Moreover, similarities and differences between active-sites of three studied types of receptors were examined.
    Źródło:
    Science, Technology and Innovation; 2019, 6, 3; 24-32
    2544-9125
    Pojawia się w:
    Science, Technology and Innovation
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Theoretical Simulations on Physicochemical Performance of Novel High-energy BHDBT-based Propellants
    Autorzy:
    Wang, Ke
    Huang, Hai-tao
    Xu, Hui-xiang
    Li, Huan
    Li, Jun-qiang
    Fan, Xue-zhong
    Pang, Wei-qiang
    Powiązania:
    https://bibliotekanauki.pl/articles/27787879.pdf
    Data publikacji:
    2021
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    molecular dynamic
    BHDBT
    migration
    mechanical properties
    safety
    Opis:
    Based on Energy Calculation Star program and molecular dynamic method, three designed 2,3-bis(hydroxymethyl)-2,3-dinitro-1,4-butanediol tetranitrate-based (BHDBT) propellants are firstly reported and their physicochemical performance are investigated. Results suggest that compared with HMX-based and CL-20-based propellants, the specific impulses of all BHDBT-based propellants surpass or approximate 280 s, which indicates the latter have the potential to be high-energy propellants. The diffusion coefficient of plasticizers in BHDBT-based propellant decrease as the temperature reduces, and reduce in the order: Bu-NENA > TMETN > BTTN. The densities of all BHDBT-based propellants surpass or approximate 1.7 g/cm3. The comparison of elastic constants, Poisson’s ratios and K/G values indicates that the mechanical properties of three BHDBT-based propellants increase in the order (by plasticizer): Bu-NENA < TMETN < BTTN. The bond length analysis of C–NO2 and O–NO2 bond in BHDBT suggests that the former is the trigger bond in the BHDBT-based propellants, and the safety of BHDBT-based propellants and BHDBT crystal decreases in the order: GAP/BTTN/Al/BHDBT > GAP/Bu-NENA/Al/BHDBT ≈ GAP/TMETN/Al/BHDBT > BHDBT. In conclusion, GAP/BTTN/Al/BHDBT propellant has the potential to be a novel high-energy propellant.
    Źródło:
    Central European Journal of Energetic Materials; 2021, 18, 1; 5--24
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Characterisation and molecular dynamic simulations of J15 asparaginase from Photobacterium sp. strain J15
    Autorzy:
    Yaacob, Mohd
    Hasan, Wan
    Ali, Mohd
    Rahman, Raja
    Salleh, Abu
    Basri, Mahiran
    Leow, Thean
    Powiązania:
    https://bibliotekanauki.pl/articles/1039206.pdf
    Data publikacji:
    2014
    Wydawca:
    Polskie Towarzystwo Biochemiczne
    Tematy:
    J15 asparaginase
    Photobacterium sp.
    expression
    purification
    Molecular Dynamic (MD) simulations
    Opis:
    Genome mining revealed a 1011 nucleotide-long fragment encoding a type I l-asparaginase (J15 asparaginase) from the halo-tolerant Photobacterium sp. strain J15. The gene was overexpressed in pET-32b (+) vector in E. coli strain Rosetta-gami B (DE3) pLysS and purified using two-step chromatographic methods: Ni2+-Sepharose affinity chromatography and Q-Sepharose anion exchange chromatography. The final specific activity and yield of the enzyme achieved from these steps were 20 U/mg and 49.2%, respectively. The functional dimeric form of J15-asparaginase was characterised with a molecular weight of ~70 kDa. The optimum temperature and pH were 25°C and pH 7.0, respectively. This protein was stable in the presence of 1 mM Ni2+ and Mg2+, but it was inhibited by Mn2+, Fe3+ and Zn2+ at the same concentration. J15 asparaginase actively hydrolysed its native substrate, l-asparagine, but had low activity towards l-glutamine. The melting temperature of J15 asparaginase was ~51°C, which was determined using denatured protein analysis of CD spectra. The Km, Kcat, Kcat/Km of J15 asparaginase were 0.76 mM, 3.2 s-1, and 4.21 s-1 mM-1, respectively. Conformational changes of the J15 asparaginase 3D structure at different temperatures (25°C, 45°C, and 65°C) were analysed using Molecular Dynamic simulations. From the analysis, residues Tyr24, His22, Gly23, Val25 and Pro26 may be directly involved in the 'open' and 'closed' lid-loop conformation, facilitating the conversion of substrates during enzymatic reactions. The properties of J15 asparaginase, which can work at physiological pH and has low glutaminase activity, suggest that this could be a good candidate for reducing toxic effects during cancer treatment.
    Źródło:
    Acta Biochimica Polonica; 2014, 61, 4; 745-752
    0001-527X
    Pojawia się w:
    Acta Biochimica Polonica
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-6 z 6

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