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1.
A. Nikakhtar A. Nasehzadeh G. A. Mansoori 《Journal of the Iranian Chemical Society》2006,3(2):161-167
A thermodynamic cycle for the nanoclusteration between DNA and dendronized polymer is proposed and electrostatic free energies of a series of DNA- dendronized polymer nanoclusteration processes are calculated. The free energies for assembling fixed charges and mobile ions, and the bending energies of the DNA chain wrapped around the dendronized polymer are taken into consideration. The free energies of nanoclusteration are calculated for a number of nanoclusters with different conformations at constant temperature and constant ionic strength. The effects of temperature and ionic strength on the free energy of nanoclusteration and stability of their conformations are also investigated. 相似文献
2.
Ali Morsali Elaheh K. Goharshadi G. Ali Mansoori Mohsen Abbaspour 《Chemical physics》2005,310(1-3):11-15
A simple and accurate expression for radial distribution function (RDF) of the Lennard-Jones fluid is presented. The expression explicitly states the RDF as a continuous function of reduced interparticle distance, temperature, and density. It satisfies the limiting conditions of zero density and infinite distance imposed by statistical thermodynamics. The distance dependence of this expression is expressed by an equation which contains 11 adjustable parameters. These parameters are fitted to 353 RDF data, obtained by molecular dynamics calculations, and then expressed as functions of reduced distance, temperature and density. This expression, having a total of 65 constants, reproduces the RDF data with an average root-mean-squared deviation of 0.0152 for the range of state variables of 0.5 T* 5.1 and 0.35 ρ* 1.1 (T*=kT/ε and ρ* = ρσ3 are reduced temperature and density, respectively). The expression predicts the pressure and the internal energy of the Lennard-Jones fluid with an uncertainty that is comparable to that obtained directly from the molecular dynamics simulations. 相似文献
3.
A. Nikakhtar A. Nasehzadeh G. A. Mansoori 《Journal of the Iranian Chemical Society》2006,3(2):185-190
The effects of the mechanical properties of DNA, such as bending, twisting, and bending-twisting interactions on the thermodynamic stability of DNA-dendronized polymer nanoclusters with different conformations in terms of free energy are investigated. The effect of temperature on the free energy is also studied and the values of enthalpy and entropy of the solution of the nanocluster are predicted. The obtained thermodynamic quantities help us to have a better understanding about the mechanical properties of DNA and the stability of the nanocluster in gene therapy. 相似文献
4.
Nader Mansoori Oghaz Behzad Haghighi Mohammad Mehdi Alavianmehr Ebrahim Ghiamati 《Journal of solution chemistry》2013,42(3):544-554
A robust and efficient procedure is presented for calculating the solubility parameter. An analytical equation for internal pressure is proposed. Through a simple relation reported by Verdier and Andersen (fluid phase equilibrium 231: 125–137, 2005), one can easily find the solubility parameter via our analytical equation for the internal pressure. Also, the radial distribution function (RDF) of a Lennard–Jones LJ (12, 6) fluid, proposed by Xu and Hu (fluid phase equilibrium 30: 221–228, 1986), has been employed to calculate the internal pressure of normal alkanes from methane to decane. Their solubility parameters were evaluated according to the calculated values of the internal pressure. A comparison between the experimental and the estimated values demonstrated a very good agreement between them. 相似文献
5.
Mansoori Arsalan Zahednezhad Fahimeh Bavili Tabrizi Ahad Shahbazi Mojarrad Javid 《Journal of the Iranian Chemical Society》2020,17(1):89-101
Journal of the Iranian Chemical Society - In the present study, we aimed to optimize the synthesis stages of S-pregabalin ((S)-3-(aminomethyl)-5-methylhexanoic acid), a well-known anticonvulsant... 相似文献
6.
Sajedi Mohammad Mansoori Yagoub Nuri Ayat Fekri Somayeh Esquivel Dolores Navarro M Angeles 《Catalysis Surveys from Asia》2022,26(3):193-210
Catalysis Surveys from Asia - 2-(2-Pyridyl)benzimidazole (PyBzIm) was supported onto magnetic mesoporous silica, Fe3O4@SiO2@SBA-15 via the click chemistry. The supported ligand was treated with... 相似文献
7.
Tanoori Betsabeh Zolghadri Jahromi Mansoor Mansoori Eghbal G. 《Journal of computer-aided molecular design》2021,35(8):883-900
Journal of Computer-Aided Molecular Design - In the field of drug–target interactions prediction, the majority of approaches formulated the problem as a simple binary classification task.... 相似文献
8.
The kinetics and mechanism of the N2-N1-isomerization of 2-methoxycarbonyl-5-(p-X-phenoxy)- tetrazoles (X = H, CH3, NHCOCH3, Cl, Br, NO2) were studied by 1H NMR spectroscopy in a DMSO-d
6-CDCl3 mixture (25:75). The rate of isomerization of the N2-isomer into N1-isomer fit the first-order equation (after three half-conversion periods). The isomerization is accompanied by hydrolysis and decarboxylation. The Hammett plot of ln(k
X
k
H) for the isomerization showed a good correlation with - values (- = 1.33, r = 0.965). A poor correlation with values was obtained. The kinetic data, the effect of solvent polarity, the substituent effects, and the results of AM1 quantum-chemical calculations suggest an ionic mechanism of the isomerization in polar solvents and a concerted mechanism in nonpolar solvents. 相似文献
9.
Mohammad Reza Zamanloo Yaghoob Mansoori Gholam Hassan Imanzadeh Saber Taghizadeh 《Polymer Science Series B》2010,52(1-2):26-34
1,5-Naphthene dioxy diacetic acid was synthesized from the reaction of 1,5-naphthalene diol and chloroacetic acid. It was used then as a bi-functiona l monomer in polycondensation reaction with aromatic diamines in the presence of tripnenylphosphite to produce poly(amide-ether)s. All the obtained polymers were characterized by IR and elemental analysis; their solubility behaviour was evaluated in polar organic solvents as well as in concentrated H2SO4. The extent of thermal stability and phase transitions of poly(amide- ether)s were investigated by thermogravimetric analysis and differential scanning calorimetry respectively; while the morphology was estimated by X-ray powder diffraction patterns. Besides, the fu-fu stacking character of polymer chain interactions in the solid state was confirmed by absorption spectra of solid thin films. 相似文献
10.
Novel polyimides obtained from a new aromatic diamine (BAPO) containing pyridine and 1,3,4‐oxadiazole moieties for removal of Co(II) and Ni(II) ions 下载免费PDF全文
Novel, thermally stable polyimides (PIs) containing a 1,3,4‐oxadiazole and pyridine moieties based on a new aromatic diamine 2,5‐bis‐(aminopyridine‐2‐yl)‐1,3,4‐oxadiazole, BAPO, were synthesized. The prepared polymers were soluble in dimethysulfoxide (DMSO) and concentrated sulfuric acid at room temperature as well as in polar and aprotic solvents, such as, N‐methylpyrrolidone (NMP) and N,N‐dimethylacetamide (DMAc) at elevated temperature. Thermal behaviors of the PIs were studied by thermogravimetric analysis/dynamic thermal analysis (TGA‐DTA) and differential scanning calorimetry (DSC). The inherent viscosities of the PI solutions were in the range of 0.38–0.61 dl/g (in DMSO with a concentration of 0.125 g/dl at 25 ± 0.5°C). The removal of Co(II) and Ni(II) ions from aqueous solutions was performed using polymer 6, which was obtained from BAPO and 3,3′,4,4′‐benzophenonetetracarboxylic dianhydride (BTDA). The maximum adsorption capacity was observed for Co(II) ion at pH = 7.0 (110.4 mg g?1, 1.87 mmol g?1). Copyright © 2015 John Wiley & Sons, Ltd. 相似文献