• Title/Summary/Keyword: Molecular Dynamic

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Host-Pathogen Dialogues in Autophagy, Apoptosis, and Necrosis during Mycobacterial Infection

  • Jin Kyung Kim;Prashanta Silwal;Eun-Kyeong Jo
    • IMMUNE NETWORK
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    • v.20 no.5
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    • pp.37.1-37.15
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    • 2020
  • Mycobacterium tuberculosis (Mtb) is an etiologic pathogen of human tuberculosis (TB), a serious infectious disease with high morbidity and mortality. In addition, the threat of drug resistance in anti-TB therapy is of global concern. Despite this, it remains urgent to research for understanding the molecular nature of dynamic interactions between host and pathogens during TB infection. While Mtb evasion from phagolysosomal acidification is a well-known virulence mechanism, the molecular events to promote intracellular parasitism remains elusive. To combat intracellular Mtb infection, several defensive processes, including autophagy and apoptosis, are activated. In addition, Mtb-ingested phagocytes trigger inflammation, and undergo necrotic cell death, potentially harmful responses in case of uncontrolled pathological condition. In this review, we focus on Mtb evasion from phagosomal acidification, and Mtb interaction with host autophagy, apoptosis, and necrosis. Elucidation of the molecular dialogue will shed light on Mtb pathogenesis, host defense, and development of new paradigms of therapeutics.

Effects of Temperature and Additives on the Thermal Stability of Glucoamylase from Aspergillus niger

  • Liu, Yang;Meng, Zhaoli;Shi, Ruilin;Zhan, Le;Hu, Wei;Xiang, Hongyu;Xie, Qiuhong
    • Journal of Microbiology and Biotechnology
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    • v.25 no.1
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    • pp.33-43
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    • 2015
  • GAM-1 and GAM-2, two themostable glucoamylases from Aspergillus niger B-30, possess different molecular masses, glycosylation, and thermal stability. In the present study, the effects of additives on the thermal inactivation of GAM-1 and GAM-2 were investigated. The half-lives of GAM-1 and GAM-2 at 70℃ were 45 and 216 min, respectively. Data obtained from fluorescence spectroscopy, circular dichroism spectroscopy, UV absorption spectroscopy, and dynamic light scattering demonstrated that during the thermal inactivation progress, combined with the loss of the helical structure and a majority of the tertiary structure, tryptophan residues were partially exposed and further led to glucoamylases aggregating. The thermal stability of GAM-1 and GAM-2 was largely improved in the presence of sorbitol and trehalose. Results from spectroscopy and Native-PAGE confirmed that sorbitol and trehalose maintained the native state of glucoamylases and prevented their thermal aggregation. The loss of hydrophobic bonding and helical structure was responsible for the decrease of glucoamylase activity. Additionally, sorbitol and trehalose significantly increased the substrate affinity and catalytic efficiency of the two glucoamylases. Our results display an insight into the thermal inactivation of glucoamylases and provide an important base for industrial applications of the thermally stable glucoamylases.

Cure Kinetics and Dynamic Mechanical Properties of an Epoxy/Polyoxypropylene Diamine System (에폭시/폴리옥시프로필렌 디아민계의 경화 반응속도 및 동역학 특성 분석)

  • Huang, Guang-Chun;Lee, Jong-Keun
    • Polymer(Korea)
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    • v.35 no.3
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    • pp.196-202
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    • 2011
  • The cure kinetics of a bisphenol A epoxy resin and polyoxypropylene diamine curing agent system are investigated in both dynamic and isothermal conditions by differential scanning calorimetry (DSC). In dynamic experiments, the shift of exothermic peaks obtained at different heating rates is used to obtain activation energy of overall cure reaction based on the methods of Ozawa and Kissinger. Isothermal DSC data at different temperatures are fitted to an autocatalytic Kamal kinetic model. The kinetic model is in a good agreement with the experimental data in the initial stage of cure. A diffusion effect is incorporated to describe the later stage of cure, predicting the cure kinetics over the whole range of curing process. Also, dynamic mechanical analysis is performed to evaluate the storage modulus and average molecular weight between crosslinkages.

Constructing Overhauser Dynamic Nuclear Polarization-Nuclear Magnetic Resonance System Using Benchtop Electron Paramagnetic Resonance Spectrometer

  • Saun, Seung-Bo;Kim, JiWon;Han, Oc Hee
    • Journal of the Korean Magnetic Resonance Society
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    • v.22 no.2
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    • pp.34-39
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    • 2018
  • The Nuclear Magnetic Resonance (NMR) technique using Dynamic Nuclear Polarization (DNP) procedures is one of the promising techniques that enable overcoming low sensitivity problems in NMR spectroscopy. We constructed an ODNP-NMR system using a commercial benchtop EPR spectrometer. The $^1H$ NMR peak area of water in aqueous solutions of 4-hydroxy-TEMPO was enhanced more than 95 times in the ODNP-NMR experiments. Our signal enhancement results were about 55% of the previously reported result. This could be due to non-uniform microwave power over a sample and unwanted sample heating by microwave. However, this portable ODNP-NMR spectrometer will be eventually useful for site-specific detection with nano-scale spatial resolutions and molecular dynamics studies with significantly improved signal sensitivity.

New Approach to Investigate the Dynamic Relaxaton Process of Complex Peak in Mechanical and dielectric Characteristics of Anelastic Solids

  • Kim, Bong-Heup
    • Electrical & Electronic Materials
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    • v.11 no.10
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    • pp.1-5
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    • 1998
  • Complex dynamic relaxation processes of mechanical as well as dielectric character in polymeric anelastic solids are closely related through the movement of molecular chain segment in morphological structure, and the morphology can easily be modified by the treatments such as mechanical drawing or irradiation, those of which result, in turn, the complicated change on the appearance of the observed complex relaxation peak. In order to extract any meaningful understanding from the modified appearance of the peak, the relaxation peak must be resolved into the sum of the dynamic single relaxation peaks, each of which can be characterized respectively by three factors such as activation energy, magnitude of peak height and peak point temperature on the temperature dependent characteristics.

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Transient Response of Head Slider with the Head Geometry Change in Magnetic Storage Devices

  • Mongkolwongrojn, M.
    • 제어로봇시스템학회:학술대회논문집
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    • 2005.06a
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    • pp.906-909
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    • 2005
  • In this study, the dynamic flying characteristics of the worn head sliders are investigated theoretically due to the change in head geometry caused by head and disk contact. The film shapes can be approximated as taper- truncated cycloidal-flat film. Two-dimensional time dependent modified Reynolds equation included molecular slip effect are formulated with neglected the roughness effect. The motion of head slider was assumed to have two degree of freedom in this work. Finite difference approximation with Newton Raphson iterative technique and the fourth order Runge-Kutta method were implemented to obtain the transient response of the slider head with various change in head geometry numerically and compared with the transient response of the IBM3380 type head slider. The simulation results show the film shape has affects significantly on the static and dynamic characteristic of slider head in magnetic storage systems.

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Mechanisms of Macromolecular Interactions Mediated by Protein Intrinsic Disorder

  • Hong, Sunghyun;Choi, Sangmin;Kim, Ryeonghyeon;Koh, Junseock
    • Molecules and Cells
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    • v.43 no.11
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    • pp.899-908
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    • 2020
  • Intrinsically disordered proteins or regions (IDPs or IDRs) are widespread in the eukaryotic proteome. Although lacking stable three-dimensional structures in the free forms, IDRs perform critical functions in various cellular processes. Accordingly, mutations and altered expression of IDRs are associated with many pathological conditions. Hence, it is of great importance to understand at the molecular level how IDRs interact with their binding partners. In particular, discovering the unique interaction features of IDRs originating from their dynamic nature may reveal uncharted regulatory mechanisms of specific biological processes. Here we discuss the mechanisms of the macromolecular interactions mediated by IDRs and present the relevant cellular processes including transcription, cell cycle progression, signaling, and nucleocytoplasmic transport. Of special interest is the multivalent binding nature of IDRs driving assembly of multicomponent macromolecular complexes. Integrating the previous theoretical and experimental investigations, we suggest that such IDR-driven multiprotein complexes can function as versatile allosteric switches to process diverse cellular signals. Finally, we discuss the future challenges and potential medical applications of the IDR research.

Modeling of CNTs and CNT-Matrix Interfaces in Continuum-Based Simulations for Composite Design

  • Lee, Sang-Hun;Shin, Kee-Sam;Lee, Woong
    • Korean Journal of Materials Research
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    • v.20 no.9
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    • pp.478-482
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    • 2010
  • A series of molecular dynamic (MD), finite element (FE) and ab initio simulations are carried out to establish suitable modeling schemes for the continuum-based analysis of aluminum matrix nanocomposites reinforced with carbon nanotubes (CNTs). From a comparison of the MD with FE models and inferences based on bond structures and electron distributions, we propose that the effective thickness of a CNT wall for its continuum representation should be related to the graphitic inter-planar spacing of 3.4${\AA}$. We also show that shell element representation of a CNT structure in the FE models properly simulated the carbon-carbon covalent bonding and long-range interactions in terms of the load-displacement behaviors. Estimation of the effective interfacial elastic properties by ab initio simulations showed that the in-plane interfacial bond strength is negligibly weaker than the normal counterpart due to the nature of the weak secondary bonding at the CNT-Al interface. Therefore, we suggest that a third-phase solid element representation of the CNT-Al interface in nanocomposites is not physically meaningful and that spring or bar element representation of the weak interfacial bonding would be more appropriate as in the cases of polymer matrix counterparts. The possibility of treating the interface as a simply contacted phase boundary is also discussed.

A Heuristic Algorithm to Find All Normalized Local Alignments Above Threshold

  • Kim, Sangtae;Sim, Jeong Seop;Park, Heejin;Park, Kunsoo;Park, Hyunseok;Seo, Jeong-Sun
    • Genomics & Informatics
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    • v.1 no.1
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    • pp.25-31
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    • 2003
  • Local alignment is an important task in molecular biology to see if two sequences contain regions that are similar. The most popular approach to local alignment is the use of dynamic programming due to Smith and Waterman, but the alignment reported by the Smith-Waterman algorithm has some undesirable properties. The recent approach to fix these problems is to use the notion of normalized scores for local alignments by Arslan, Egecioglu and Pevzner. In this paper we consider the problem of finding all local alignments whose normalized scores are above a given threshold, and present a fast heuristic algorithm. Our algorithm is 180-330 times faster than Arslan et al.'s for sequences of length about 120 kbp and about 40-50 times faster for sequences of length about 30 kbp.