• Title/Summary/Keyword: Molecular dynamic

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Physicochemical Properties of Enzymatically Modified Maize Starch Using 4-${\alpha}$-Glucanotransferase

  • Park, Jin-Hee;Park, Kwan-Hwa;Jane, Jay-Iin
    • Food Science and Biotechnology
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    • v.16 no.6
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    • pp.902-909
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    • 2007
  • Granular maize starch was treated with Thermus scotoductus 4-${\alpha}$-glucanotransferase (${\alpha}$-GTase), and its physicochemical properties were determined. The gelatinization and pasting temperatures of ${\alpha}$-GTase-modified starch were decreased by higher enzyme concentrations. ${\alpha}$-GTase treatment lowered the peak, setback, and [mal viscosity of the starch. At a higher level of enzyme treatment, the melting peak of the amylose-lipid complex was undetectable on the DSC thermogram. Also, ${\alpha}$-GTase-modified starch showed a slower retrogradation rate. The enzyme treatment changed the dynamic rheological properties of the starch, leading to decreases in its elastic (G') and viscous (G") moduli. ${\alpha}$-GTase-modified starch showed more liquid-like characteristics, whereas normal maize starch was more elastic and solid-like. Gel permeation chromatography of modified starch showed that amylose was degraded, and a low molecular-weight fraction with $M_w$ of $1.1{\times}10^5$ was produced. Branch chain-length (BCL) distribution of modified starch showed increases in BCL (DP>20), which could result from the glucans degraded from amylose molecules transferred to the branch chains of amylopectin by inter-/intra-molecular transglycosylation of ${\alpha}$-GTase. These new physicochemical functionalities of the modified starch produced by ${\alpha}$-GTase treatment are applicable to starch-based products in various industries.

PMR in Organic Plastic Crystals (I). Pivalic Acid (유기플라스틱 결정체의 PMR 연구 (제 1 보). 피발산)

  • Stefan J. K. Choi;John D. Graham
    • Journal of the Korean Chemical Society
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    • v.19 no.3
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    • pp.149-155
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    • 1975
  • Pivalic acid, which has a globular shape and is a plastic crystal, has been examined by means of temperature-dependent with-line proton magnetic resonance spectroscopy. Results of temperature-dependent line width, second moment, and spin-lattice relaxation time studies of pivalic acid were interpreted in terms of dynamic behavior and hydrogen bonding. The dynamic behavior consists of superimposed reorientation of the methyl groups about their three-fold axes$(C_3) and of the molecule about the central C-C bond(C_3'),$ general molecular reorientation about the center of gravity, and molecular self-diffusion. Activation energies for the motional processes have been obtained from line width measurements using the modified Bloembergen, Purcell, and Pound theory and from spin-lattice relaxation time measurements. The results were compared with the Pople-Karasz theory of fusion and the agreement was found to be poor. The discrepancy was interpreted in terms of hydrogen bonding in this molecule.

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Molecular Dynamics Simulation Studies of Physico Chemical Properties of Liquid Pentane Isomers

  • 이승구;이송희
    • Bulletin of the Korean Chemical Society
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    • v.20 no.8
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    • pp.897-904
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    • 1999
  • We have presented the thermodynamic, structural and dynamic properties of liquid pentane isomers - normal pentane, isopentane, and neopentane - using an expanded collapsed atomic model. The thermodynamic properties show that the intermolecular interactions become weaker as the molecular shape becomes more nearly spherical and the surface area decreases with branching. The structural properties are well predicted from the site-site radial, the average end-to-end distance, and the root-mean-squared radius of gyration distribution func-tions. The dynamic properties are obtained from the time correlation functions - the mean square displacement (MSD), the velocity auto-correlation (VAC), the cosine (CAC), the stress (SAC), the pressure (PAC), and the heat flux auto-correlation (HFAC) functions - of liquid pentane isomers. Two self-diffusion coefficients of liquid pentane isomers calculated from the MSD's via the Einstein equation and the VAC's via the Green-Kubo relation show the same trend but do not coincide with the branching effect on self-diffusion. The rotational re-laxation time of liquid pentane isomers obtained from the CAC's decreases monotonously as branching increases. Two kinds of viscosities of liquid pentane isomers calculated from the SAC and PAC functions via the Green-Kubo relation have the same trend compared with the experimental results. The thermal conductivity calculated from the HFAC increases as branching increases.

The effects of temperature and vacancy defect on the severity of the SLGS becoming anisotropic

  • Tahouneh, Vahid;Naei, Mohammad Hasan;Mashhadi, Mahmoud Mosavi
    • Steel and Composite Structures
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    • v.29 no.5
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    • pp.647-657
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    • 2018
  • Geometric imperfections may be created during the production process or setting borders of single-layer graphene sheets (SLGSs). Vacancy defects are an instance of geometric imperfection, so investigating the effect of these vacancies on the mechanical properties of single-layer graphene is extremely important. Since very few studies have been conducted on the structure of imperfect graphene (with the vacancy defect) as an anisotropic structure, further study of this defective structure seems imperative. Due to the vacancy defects and for the proper assessment of mechanical properties, the graphene structure should be considered anisotropic in certain states. The present study investigates the effects of site and size of vacancy defects on the mechanical properties of graphene as an anisotropic structure using the lekhnitskii interaction coefficients and Molecular Dynamic approach. The effect of temperature on the severity of the SLGS becoming anisotropic is also investigated in this study. The results reveal that the amount of temperature has a big effect on the severity of the structure getting anisotropic even for a graphene without any defects. The effect of aspect ratio, temperature and also size and site of vacancy defects on the material properties of the graphene are studied in this research work. According to the present study, using material properties of flawless graphene for imperfect structure can lead to inaccurate results.

Synthesis and Properties of Bio-Thermoplastic Polyurethanes with Different Isocyanate Contents

  • Li, Xiang Xu;Sohn, Mi Hyun;Cho, Ur Ryong
    • Elastomers and Composites
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    • v.54 no.3
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    • pp.225-231
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    • 2019
  • Bio-based polyester polyol was synthesized via esterification between azelaic acid and isosorbide. After esterification, bio-based polyurethanes were synthesized using polyester polyol, 1,3-propanediol as the chain extender, and 4,4'-diphenylmethane diisocyanate, in mixing ratios of 1:1:1.5, 1:1:1.8, 1:1:2, and 1:1:2.3. The bio TPU (Thermoplastic Polyurethane) samples were characterized by using FT-IR (Fourier Transform Infrared Spectroscopy), TGA (Thermal Gravimetric Analysis), DSC (Differential Scanning Calorimetry), and GPC (Gel Permeation Chromatography). The mechanical properties (tensile stress and hardness) were obtained by using UTM, a Shore A tester, and a Taber abrasion tester. The viscoelastic properties were tested by an Rubber Processing Analyzer in dynamic strain sweep and dynamic frequency test modes. The chemical resistance was tested with methanol by using the swelling test method. Based on these results, the bio TPU synthesized with the ratio of 1:1:2.3, referred to as TPU 4, showed the highest thermal decomposition temperature, the largest molecular weight, and most compact matrix structure due to the highest ratio of the hard segment in the molecular structure. It also presented the highest tensile strength, the largest elongation, and the best viscoelastic properties among the different bio TPUs synthesized herein.

Analysis of Dual Phosphorylation of Hog1 MAP Kinase in Saccharomyces cerevisiae Using Quantitative Mass Spectrometry

  • Choi, Min-Yeon;Kang, Gum-Yong;Hur, Jae-Young;Jung, Jin Woo;Kim, Kwang Pyo;Park, Sang-Hyun
    • Molecules and Cells
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    • v.26 no.2
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    • pp.200-205
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    • 2008
  • The mitogen-activated protein kinase (MAPK) signaling pathway is activated in response to extracellular stimuli and regulates various activities in eukaryotic cells. Following exposure to stimuli, MAPK is known to be activated via dual phosphorylation at a conserved TxY motif in the activation loop; both threonine and tyrosine residues are phosphorylated by an upstream kinase. However, the mechanism underlying dual phosphorylation is not clearly understood. In the budding yeast Saccharomyces cerevisiae, the Hog1 MAPK mediates the high-osmolarity glycerol (HOG) signaling pathway. Tandem mass spectrometry and phosphospecific immunoblotting were performed to quantitatively monitor the dynamic changes occurring in the phosphorylation status of the TxY motif of Hog1 on exposure to osmotic stress. The results of our study suggest that the tyrosine residue is preferentially and dynamically phosphorylated following stimulation, and this in turn leads to the dual phosphorylation. The tyrosine residue was hyperphosphorylated in the absence of a threonine residue; this result suggests that the threonine residue is critical for the control of signaling noise and adaptation to osmotic stress.

Effects of Chromium Picolinate Supplementation on Growth Hormone Secretion and Pituitary mRNA Expression in Finishing Pigs

  • Wang, M.Q.;He, Y.D.;Xu, Z.R.;Li, W.F.
    • Asian-Australasian Journal of Animal Sciences
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    • v.21 no.7
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    • pp.1033-1037
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    • 2008
  • The purpose of the present study was to investigate the effects of chromium picolinate (CrPic) on growth hormone (GH) secretion and pituitary GH mRNA expression in finishing pigs. Forty eight crossbred pigs with an initial body weight of 65.57 kg (SD = 1.05) were blocked by body weight and randomly assigned to two treatments with three replicates. Each group was fed the diet supplemented with or without $200{\mu}g/kg$ chromium from CrPic for 40 days. The results showed that average daily gain of pigs was increased by 9.84% (p<0.05), and longissimus muscle area was increased by 17.29% (p<0.05) with the supplementation of CrPic. The results of GH dynamic secretion showed that supplemental CrPic increased the mean level and peak value of GH by 36.58% (p<0.05) and 26.60% (p<0.05), respectively, while there was no significant effect on basal value, peak amplitude and peak duration. Pituitary mRNA expression of GH was not significantly influenced by supplemental CrPic. These results indicated that CrPic increased pigs GH secretion without change of pituitary GH mRNA expression.

Switching and sensing molecular spins by chemical reactions on metal surfaces

  • Kahng, Se-Jong
    • Proceedings of the Korean Vacuum Society Conference
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    • 2015.08a
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    • pp.63.2-63.2
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    • 2015
  • Controlling and sensing spin states of magnetic molecules such as metallo-porphyrins at the single molecule level is essential for spintronic molecular device applications. Axial coordinations of diatomic molecules to metallo-porphyrins also play key roles in dynamic processes of biological functions such as blood pressure control and immune response. However, probing such reactions at the single molecule level to understand their physical mechanisms has been rarely performed. Here we present on our single molecule association and dissociation experiments between diatomic and metallo-porphyrin molecules on Au(111) describing its adsorption structures, spin states, and dissociation mechanisms. We observed bright ring shapes in NO adsorbed metallo-porphyrin compelxes and explained them by considering tilted binding and precession motion of NO. Before NO exposure, Co-porphryin showed a clear zero-bias peak in scanning tunneling spectroscopy, a signature of Kondo effect in STS, whereas after NO exposures it formed a molecular complex, NO-Co-porphyrin, that did not show any zero-bias feature implying that the Kondo effect was switched off by binding of NO. Under tunneling junctions of scanning tunneling microscope, both positive and negative energy pulses. From the observed power law relations between dissociation rate and tunneling current, we argue that the dissociations were inelastically induced with molecular orbital resonances. Our study shows that single molecule association and dissociation can be used to probe spin states and reaction mechanisms in a variety of axial coordination between small molecules and metallo-porphyrins.

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Future Prospects and Health Benefits of Functional Ingredients from Marine Bio-resources: A review

  • Samarakoon, Kalpa W.;Elvitigala, Don Anushka Sandaruwan;Lakmal, H.H. Chaminda;Kim, Young-Mog;Jeon, You-Jin
    • Fisheries and Aquatic Sciences
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    • v.17 no.3
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    • pp.275-290
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    • 2014
  • The marine ecosystem represents a vast and dynamic array of bio-resources attributed with its huge diversity and considered as potential untapped reservoirs for the development of functional foods for future health markets. Basically, marine microorganisms, sponges, algae, invertebrates such as crustaceans and mollusks along with marine fish species can be considered as marine bio-resources, which can be utilized to obtain different health benefits for humans, directly or after processing. Most of the bio-molecular components, such as lipids and proteins from these marine bio-resources, which can be extracted in large scale using the modern and advanced biotechnological approaches, are suitable drug candidates for the pharmaceutical industry as well as functional food ingredients for the food industry. Moreover, the furtherance of high throughput molecular biological techniques has already been incorporated with identification, mining and extraction of molecular components from marine bio-resources. In this review, potential marine bio-resources with respect to their extractable bio-molecules were described in details, while explaining the present and prospective methods of identification and extraction, which are integrated with advanced techniques in modern biotechnology. In addition, this provides an overview of future trends in marine biotechnology.

Simulation of the Brownian Coagulation of Smoke Agglomerates in the Entire Size Regime using a Nodal Method (결절법을 이용한 전영역에서의 연기입자 응집체에 대한 브라운응집현상 해석)

  • Goo, Jae-Hark
    • Journal of Korean Society for Atmospheric Environment
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    • v.27 no.6
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    • pp.681-691
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    • 2011
  • The size distributions of smoke particles from fire are prerequisite for the studies on fire detection and adverse health effects. Above the flame of the fire, coagulation dominates and the smoke particles grow from 1 to 50 nm up to 100 to 3,000 nm, sizes ranging from the free-molecular regime to the continuum regime. The characteristics of the agglomeration of the smoke particles are well known, independently for each of the free-molecular and continuum regimes. However, there are not many systematic studies in the entire regime by the complexity of the mechanisms. The purpose of this work is to find the characteristics of the development of the size distribution of smoke particles by agglomeration in the entire size range covering the free-molecular regime, via transition regime, to the near-continuum and continuum regime for each variation of parameters such as fractal dimension, primary particle size and dimensionless coagulation time. In this work, the dynamic equation for the discrete-size spectrum of the particles was solved using a nodal method based on the modification of a sectional method. In the calculation, the collision frequency function for the entire regime, which is derived by using the concept of collision volume and general enhancement function, was applied. The self-preserving size distribution for the entire regime is compared with the ones for the free-molecular or continuum regimes for each variation of the parameters.