نتایج جستجو برای: hyperchem
تعداد نتایج: 151 فیلتر نتایج به سال:
پس از گرد آوری مقالات مربوط به حلالیّت در سیال فوق بحرانیco2، حلالیّت ترکیبات در 8 فشار (13 تاmpa 20 ) برای هرمولکول به دست آمد. حلالیّت ها در بعضی فشارها، از طریق برنامه ی excel درون یابی شدند. مولکول های مربوطه در نرم افزار hyperchem، رسم و با روش نیمه تجربیam1 و با استفاده از الگوریتم فلتچر- ریوز ساختار ها بهینه و توسط نرم افزار dragon، توصیف کننده های هر مولکول محاسبه شد. همچنین توسط نرم افزار...
Introduction. Gallic acid is a biologically active natural compound with strong antioxidant properties. highly soluble and stable. It known to increase the thermal stability of protein. However, its bioavailability low, but interaction proteins can solve this problem. Bovine serum albumin bind various ligands, including polyphenols. The resulting complex gallic bovine become promising functiona...
Cancer is a disease with fatal consequences; thus, searching for innovative compounds anticancer properties remains an active pursuit. One of the highly promising candidates compound derived from 3-thiocyanato-1H-indoles. However, number derivative currently limited. A quantitative structure and activity relationship (QSAR) study was conducted on derivate 3-thiocyanato-1H-indoles to establish e...
Background: Streptococcus mutans is one of the most important microorganisms in tooth decay. Sortase A (SrtA) S. responsible for attachment bacteria to host cell and biofilm formation. Therefore, it seems necessary investigate inhibitors this enzyme prevent dental caries. Chalcones are always interest medical community due their wide range biological activities. Many studies have reported that ...
malaria is a parasitic disease with limited chemotherapy options. chemotherapy options are limited; moreover, drug resistant frequently occurs. the speed of drug development should be faster to overcome the emerging drug resistance. in the current study, a series of quinolone derivatives were subjected to quantitative structure activity relationship to identify the ideal physicochemical charact...
aquaporins are integral membrane proteins from a larger family of major intrinsic proteins that formpores in the membrane of biological cells. aquaporins form tetramers in the cell membrane with eachmonomer acting as a water channel.in this research, the aqp4 tetramer was modeled from its pdbstructure file, then, we have performed the intraction of aquaporin4 in different temperatures (298k,300...
Photoelectronic Properties of Chiral Self-Assembled Diphenylalanine Nanotubes: A Computational Study
Peptide nanotubes (PNT) of diphenylalanine (FF) have attracted considerable attention from researchers in the last decades. The chirality FF monomers determines kinetics PNTs’ self-assembly and their morphology. helical symmetry PNTs causes significant intrinsic polarization endows them with a unique combination mechanical, electronic, optical properties, as well strong piezoelectric effect use...
Background : Recognizing effects of static magnetic field (SMF) varying flux density on flora and fauna is attempted. For this purpose the influence SMF upon porphine molecule studied. Methods Computations effect 0.0, 0.1, 1, 10 100 AFU (1 > 1000 T) were performed in silico for changes distribution electron that molecule. HyperChem 8.0 software was used together with AM1 method optimizat...
The main parameters and methods influencing the removal of Gentian Violet (GV) dye from aqueous media were investigated using a stachy plant in this study. surface was determined FTIR spectra. Adsorption is influenced by adsorbent's characteristic groups. research took into account usual conditions for GV adsorption plant, such as impact contact time. Mass dosage , after 0.3 g amount adsorbed d...
sensing of methanol and ethanol with nano-structured sno2 (110) in gas phase: monte carlo simulation
the sno2 films deposited from inorganic precursors via sol–gel dip coating method have been found to be highly sensitive to methanol and ethanol vapor. three dimensional nano-structure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. the sensitivity and selectivity of sno2 (110) nano...
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