scholarly journals MD-TSPC4: Computational Method for Predicting the Thermal Stability of I-Motif

2020 ◽  
Vol 22 (1) ◽  
pp. 61
Author(s):  
Amen Shamim ◽  
Maria Razzaq ◽  
Kyeong Kyu Kim
Keyword(s):  
Thermal Stability ◽  
Computational Method ◽  
Computation Method ◽  
Base Pairs ◽  
Functional Studies ◽  
Starting Point ◽  
Temperature Ranges ◽  
Model Structures ◽  
Thermal Stability Of

I-Motif is a tetrameric cytosine-rich DNA structure with hemi-protonated cytosine: cytosine base pairs. Recent evidence showed that i-motif structures in human cells play regulatory roles in the genome. Therefore, characterization of novel i-motifs and investigation of their functional implication are urgently needed for comprehensive understanding of their roles in gene regulation. However, considering the complications of experimental investigation of i-motifs and the large number of putative i-motifs in the genome, development of an in silico tool for the characterization of i-motifs in the high throughput scale is necessary. We developed a novel computation method, MD-TSPC4, to predict the thermal stability of i-motifs based on molecular modeling and molecular dynamic simulation. By assuming that the flexibility of loops in i-motifs correlated with thermal stability within certain temperature ranges, we evaluated the correlation between the root mean square deviations (RMSDs) of model structures and the thermal stability as the experimentally obtained melting temperature (Tm). Based on this correlation, we propose an equation for Tm prediction from RMSD. We expect this method can be useful for estimating the overall structure and stability of putative i-motifs in the genome, which can be a starting point of further structural and functional studies of i-motifs.

scholarly journals Preparation and characterization of polyhedral oligomeric silsesquioxane/polystyrene nanocomposites

e-Polymers ◽  
2012 ◽  
Vol 12 (1) ◽  
Author(s):  
Benhong Yang ◽  
Meng Li ◽  
Yun Wu ◽  
Kang Wang
Keyword(s):  
Thermal Stability ◽  
Thermal Property ◽  
Polyhedral Oligomeric Silsesquioxane ◽  
29Si Nmr ◽  
Solution Blending ◽  
Oligomeric Silsesquioxane ◽  
Tga And Dsc ◽  
Thermal Stability Of

AbstractSeveral inorganic/organic nanocomposites were prepared via solution-blending of cage-like octahexyl-polyhedral oligomeric silsesquioxane (Oh-POSS) with polystyrene (PS) in THF solvent. FTIR and 29Si-NMR were employed to characterize the structures of the nanocomposites. SEM pictures showed that the sample films were smooth and no POSS aggregation was observed when POSS content was lower than 1.0 wt%. TGA and DSC were used to investigate the thermal property. The results showed that the incorporation of nanosized Oh-POSS enhanced the thermal stability of PS with low POSS content. When 1.0 wt% of Oh-POSS was incorporated into PS matrix, the Tg and Td increased by 7.7 °C and 8.2 °C, respectively. However, higher POSS contents (>1.0 wt%) would deteriorate the thermal property of the nanocomposites due to the severe congregation of POSS..

Systematic Characterization of Different Quaternary Ammonium Salts to be Used in Organoclays

2012 ◽  
Vol 727-728 ◽  
pp. 1552-1556
Author(s):  
Renata Barbosa ◽  
Dayanne Diniz Souza ◽  
Edcleide Maria Araújo ◽  
Tomás Jefférson Alves de Mélo
Keyword(s):  
Thermal Stability ◽  
Quaternary Ammonium ◽  
Chemical Structure ◽  
Quaternary Ammonium Salts ◽  
Ammonium Salts ◽  
Degradation Mechanisms ◽  
Scanning Calorimetry ◽  
Higher Temperature ◽  
Thermal Stability Of

Studies of degradation have verified that the decomposition of some quaternary ammonium salts can begin to be significant at the temperature of about 180 ° C and like most thermoplastics are processed at least around this temperature, the thermal stability of the salt in clay should always be considered. Some salts are more stable than others, being necessary to study the degradation mechanisms of each case. In this work, four quaternary ammonium salts were characterized by differential scanning calorimetry (DSC) and thermogravimetry (TG). The results of DSC and TG showed that the salts based chloride (Cl-) anion begin to degrade at similar temperatures, while the salt based bromide (Br-) anion degrades at higher temperature. Subsequently, a quaternary ammonium salt was chosen to be used in organoclays, depending on its chemical structure and its thermal behavior.

Characterization of Thermal Stability of the Escherichia coli Fapy–DNA Glycosylase

2001 ◽  
Vol 288 (1) ◽  
pp. 121-128 ◽  
Author(s):  
Serguei V. Kuznetsov ◽  
Olga M. Sidorkina ◽  
Jacques Laval ◽  
Anjum Ansari
Keyword(s):  
Escherichia Coli ◽  
Thermal Stability ◽  
Dna Glycosylase ◽  
Thermal Stability Of

Synthesis and Characterization of Some Functional Luminol Derivatives with Aromatic Substituted Groups

2011 ◽  
Vol 197-198 ◽  
pp. 606-609 ◽  
Author(s):  
Ti Feng Jiao ◽  
Yuan Yuan Xing ◽  
Jing Xin Zhou ◽  
Wei Wang
Keyword(s):  
Molecular Structure ◽  
Thermal Stability ◽  
Molecular Structures ◽  
Synthesis And Characterization ◽  
Functional Material ◽  
Aromatic Substituent ◽  
The Difference ◽  
Imide Group ◽  
Thermal Stability Of

Some functional luminol derivatives with aromatic substituted groups have been designed and synthesized from the reaction of the corresponding aromatic acyl chloride precursors with luminol. It has been found that depending on the size of aromatic groups, the formed luminol derivatives showed different properties, indicating distinct regulation of molecular skeletons. UV and IR data confirmed commonly the formation of imide group as well as aromatic segment in molecular structures. Thermal analysis showed that the thermal stability of luminol derivatives with p-phthaloyl segment was the highest in those derivatives. The difference of thermal stability is mainly attributed to the formation of imide group and aromatic substituent groups in molecular structure. The present results have demonstrated that the special properties of luminol derivatives can be turned by modifying molecular structures of objective compounds with proper substituted groups, which show potential application in functional material field and ECL sensor.

KARBON LİF ÜRETİMİNDE POLİAKRİLONİTRİL ELYAFLARIN TERMAL OKSİDASYONU

2021 ◽  
Vol 8 (17) ◽  
pp. 160-170
Author(s):  
Mahbubor Rahman ◽  
Tuba DEMIREL ◽  
Ismail KARACAN
Keyword(s):  
Thermal Stability ◽  
Aqueous Solution ◽  
Thermal Oxidation ◽  
Oxidation Process ◽  
Ammonium Persulfate ◽  
Oxidation Reactions ◽  
Carbon Yield ◽  
Thermal Stability Of ◽  
Pan Fibers

Thermal oxidation of polyacrylonitrile (PAN) fibers was accomplished at temperatures up to 250°C for different oxidation times. Chemical integration of PAN fibers with an aqueous solution of ammonium persulfate was performed before starting thermal oxidation. The results recommend that ammonium persulfate integration enhanced the oxidation reactions of the PAN fibers and resulting in enhanced thermal stability. Ammonium persulfate impregnation followed by the oxidation process in the air environment leads to significant deviations in the characteristics of PAN fibers. To perform structural characterization of the raw and ammonium persulfate (APS) incorporated and stabilized samples, XRD, IR-spectroscopy, TGA was executed in this study. Investigation of the XRD and infrared spectroscopy outcomes recommended quick aromatization reactions with growing oxidation periods. The TGA traces indicated a comparative enhancement in the thermal stability of the PAN fibers by the increased carbon yield with the rise of the oxidation time. The overall findings recommend that ammonium persulfate incorporation was very influential in stimulating the oxidation process.

Preparation and characterization of phase-change energy storage nonwoven fabric

2021 ◽  
pp. 152808372110417
Author(s):  
Zhou Zhao ◽  
Ningning Tong ◽  
Hong Song ◽  
Yan Guo ◽  
Jinmei Wang
Keyword(s):  
Phase Transition ◽  
Thermal Stability ◽  
Energy Storage ◽  
Phase Change ◽  
Nonwoven Fabric ◽  
Scanning Calorimetry ◽  
Change Material ◽  
Stretching Process ◽  
Thermal Stability Of

In this work, a phase-change energy storage nonwoven fabric was made of polyurethane phase-change material (PUPCM) by a non-woven melt-blown machine. Polyethylene glycol 2000 was used as the phase transition unit and diphenyl-methane-diisocyanate as the hard segment to prepare PUPCM. Thermal stability of the PUPCM was evaluated through thermal stability analysis. The performance of pristine PUPCM was determined by Fourier transform infrared spectroscopy and differential scanning calorimetry to analyze the spinning technology of spinning temperature and the stretching process. Phase-change energy storage nonwoven fabric (413.22 g/m2) was prepared, and the morphology, solid–solid exothermic phase transition, mechanical properties, and the structures were characterized. The enthalpy of solid–solid exothermic phase transition reached 60.17 mJ/mg (peaked at 23.14°C). The enthalpy of solid–solid endothermic phase transition reached 67.09 mJ/mg (peaked at 34.34°C). The strength and elongation of phase-change energy storage nonwoven fabric were found suitable for garments and tent fabrics.

Isolation and Partial Characterization of Alcohol Dehydrogenase From Broad Bean (Vicia faba)

1974 ◽  
Vol 1 (4) ◽  
pp. 579 ◽  
Author(s):  
S Leblova
Keyword(s):  
Thermal Stability ◽  
Alcohol Dehydrogenase ◽  
Broad Bean ◽  
Plant Tissues ◽  
Growth Substances ◽  
Ph Optimum ◽  
Alcohol Dehydrogenase Activity ◽  
Km Value ◽  
Thermal Stability Of

Alcohol dehydrogenase isolated from broad bean was found to have a Km value of 1.0 × 1.0 -2 M, a pH optimum of 8.7 and a molecular weight of 60 000 � 5000. The enzyme lost 55 % of its activity after being heated at 55�C, and was totally inactivated at 70°C. Thermal stability of the enzyme was not enhanced by NAD+ or ethanol. The substrate specificity of the enzyme is reported. Cysteine and mercaptoethanol activated the enzyme, whilep-chloromercuribenzoate, Cu2+, Hg2+, B4O72- -, Zn2+ and EDTA inhibited it. The influence of ethanol, acetaldehyde and growth substances on alcohol dehydrogenase activity in germinating broad bean seeds and plant tissues was also studied.

Sign in / Sign up

Export Citation Format

Share Document