• 제목/요약/키워드: Molecular dynamic

검색결과 490건 처리시간 0.023초

Polystyrene-b-poly(oligo(ethylene oxide) Monomethyl Ether Methacrylate)-b-polystyrene Triblock Copolymers as Potential Carriers for Hydrophobic Drugs

  • You, Qianqian;Chang, Haibo;Guo, Qipeng;Zhang, Yudong;Zhang, Puyu
    • Bulletin of the Korean Chemical Society
    • /
    • 제34권2호
    • /
    • pp.558-564
    • /
    • 2013
  • A simple and effective method is introduced to synthesize a series of polystyrene-b-poly(oligo(ethylene oxide) monomethyl ether methacrylate)-b-polystyrene (PSt-b-POEOMA-b-PSt) triblock copolymers. The structures of PSt-b-POEOMA-b-PSt copolymers were characterized by Fourier-transform infrared spectroscopy (FTIR) and nuclear magnetic resonance ($^1H$ NMR) spectroscopy. The molecular weight and molecular weight distribution of the copolymer were measured by gel permeation chromatography (GPC). Furthermore, the self-assembling and drug-loaded behaviours of three different ratios of PSt-b-POEOMA-b-PSt were studied. These copolymers could readily self-assemble into micelles in aqueous solution. The vitamin E-loaded copolymer micelles were produced by the dialysis method. The micelle size and core-shell structure of the block copolymer micelles and the drug-loaded micelles were confirmed by dynamic light scattering (DLS) and transmission electron microscopy (TEM). The thermal properties of the copolymer micelles before and after drug-loaded were investigated by different scanning calorimetry (DSC). The results show that the micelle size is slightly increased with increasing the content of hydrophobic segments and the micelles are still core-shell spherical structures after drug-loaded. Moreover, the glass transition temperature (Tg) of polystyrene is reduced after the drug loaded. The drug loading content (DLC) of the copolymer micelles is 70%-80% by ultraviolet (UV) photolithography analysis. These properties indicate the micelles self-assembled from PSt-b-POEOMA-b-PSt copolymers would have potential as carriers for the encapsulation of hydrophobic drugs.

미세유동의 경계면 특성을 적용한 엔진 마찰 손실 연구 (A Study on Friction Loss of Engine using Microfluidics Approach)

  • 박초희;김보흥
    • 대한기계학회논문집B
    • /
    • 제38권12호
    • /
    • pp.1035-1042
    • /
    • 2014
  • 엔진 마찰 저감은 엔진 개발의 중요한 항목이 되어왔다. 엔진의 기계적 마찰 손실 중 피스톤계의 마찰이 40~55%에 해당하고, 피스톤 부분의 마찰을 제거할 수 있다면 투입되는 전체 에너지의 5% 정도 향상시킬 수 있다. 엔진의 마찰 손실을 감소시키기 위해서 각 요소에서의 마찰 수준, 이에 영향을 미치는 인자에 대한 분석 및 다른 엔진들과의 비교분석이 필요하다. 하지만 기존 연구에서 마찰이 발생하는 윤활막의 연구들이 유체역학 바탕의 모델링에서 수행해 왔으나, 피스톤계의 윤활막이 크게는 마이크로에서 작게는 나노단위의 영역에 해당하므로 분자들간의 상호관계를 고려할 필요가 있다. 따라서, 본 연구에서는 엔진 실린더 라이너를 따라 형성하는 유막의 운동을 미시적으로 접근하여 분자들간의 상호작용에 따른 마찰변화를 제시하고자 한다.

Solution State Structure of P1, the Mimetic Peptide Derived from IgM Antigen Apo B-100 by NMR

  • Kim, Gilhoon;Lee, Hyuk;Oh, Hyewon;Won, Hoshik
    • 한국자기공명학회논문지
    • /
    • 제20권3호
    • /
    • pp.95-101
    • /
    • 2016
  • Apolipoprotein B-100 (Apo-B100) is a major component of low density lipoprotein (LDL). Apo B-100 protein has 4,536 amino acid sequence and these amino acids are classified into peptide groups A to G with subsequent 20 amino acids (P1-P302). The peptide groups were act as immunoglobulin (Ig) antigens which oxidized via malondialdehyde (MDA). The mimetic peptide P1 (EEEMLENVSLVCPKDAT RFK) out of D-group peptides carrying the highest value of IgG antigens were selected for structural studies that may provide antigen specificity. Circular Dichroism (CD) spectra were measured for peptide secondary structure in the range of 190-250 nm. Experimental results show that P1 exhibit partial of ${\beta}-sheet$ and random coil structure. Homonuclear (COSY, TOCSY, NOESY) 2D-NMR experiments were carried out for NMR signal assignments and structure determination for P1. On the basis of these completely assigned NMR spectra and distance data, distance geometry (DG) and Molecular dynamics (MD) were carried out to determine the structures of P1. The proposed structure was selected by comparisons between experimental NOE spectra and back calculated 2D NOE results from determined structure showing acceptable agreement. The total Root-Mean-Square-Deviation (RMSD) value of P1 obtained upon superposition of all atoms was in the range $0.33{\AA}$. The solution state P1 has mixed structure of ${\beta}-sheet$ (Glu[1] to Cys[12]) and random coil (Pro[13] to Lys[20]). These NMR results are well consistent with secondary structure from experimental results of circular dichroism. Structural studies based on NMR may contribute to the studies of atherosclerosis and observed conformational characteristics of apo B-100 in LDL using monoclonal antibodies.

Elevated extracellular calcium ions promote proliferation and migration of mesenchymal stem cells via increasing osteopontin expression

  • Lee, Mi Nam;Hwang, Hee-Su;Oh, Sin-Hye;Roshanzadeh, Amir;Kim, Jung-Woo;Song, Ju Han;Kim, Eung-Sam;Koh, Jeong-Tae
    • Experimental and Molecular Medicine
    • /
    • 제50권11호
    • /
    • pp.2.1-2.16
    • /
    • 2018
  • Supplementation of mesenchymal stem cells (MSCs) at sites of bone resorption is required for bone homeostasis because of the non-proliferation and short lifespan properties of the osteoblasts. Calcium ions ($Ca^{2+}$) are released from the bone surfaces during osteoclast-mediated bone resorption. However, how elevated extracellular $Ca^{2+}$ concentrations would alter MSCs behavior in the proximal sites of bone resorption is largely unknown. In this study, we investigated the effect of extracellular $Ca^{2+}$ on MSCs phenotype depending on $Ca^{2+}$ concentrations. We found that the elevated extracellular $Ca^{2+}$ promoted cell proliferation and matrix mineralization of MSCs. In addition, MSCs induced the expression and secretion of osteopontin (OPN), which enhanced MSCs migration under the elevated extracellular $Ca^{2+}$ conditions. We developed in vitro osteoclast-mediated bone resorption conditions using mouse calvaria bone slices and demonstrated $Ca^{2+}$ is released from bone resorption surfaces. We also showed that the MSCs phenotype, including cell proliferation and migration, changed when the cells were treated with a bone resorption-conditioned medium. These findings suggest that the dynamic changes in $Ca^{2+}$ concentrations in the microenvironments of bone remodeling surfaces modulate MSCs phenotype and thereby contribute to bone regeneration.

Amphiphilic graft copolymers: Effect of graft chain length and content on colloid gel

  • Nitta, Kyohei;Kimoto, Atsushi;Watanabe, Junji;Ikeda, Yoshiyuki
    • Biomaterials and Biomechanics in Bioengineering
    • /
    • 제2권2호
    • /
    • pp.97-109
    • /
    • 2015
  • A series of amphiphilic graft copolymers were synthesized by varying the number of graft chains and graft chain lengths. The polarity of the hydrophobic graft chain on the copolymers was varied their solution properties. The glass transition temperature of the copolymers was in the low-temperature region, because of the amorphous nature of poly (trimethylene carbonate) (PTMC). The surface morphology of the lyophilized colloid gel had a bundle structure, which was derived from the combination of poly(N-hydroxyethylacrylamide)( poly(HEAA)) and PTMC. The solution properties were evaluated using dynamic light scattering and fluorescence measurements. The particle size of the graft copolymers was about 30-300 nm. The graft copolymers with a higher number of repeating units attributed to the TMC (trimethylene carbonate) component and with a lower macromonomer ratio showed high thermal stability. The critical association concentration was estimated to be between $2.2{\times}10^{-3}$ and $8.9{\times}10^{-2}mg/mL$, using the pyrene-based fluorescence probe technique. These results showed that the hydrophobic chain of the graft copolymer having a long PTMC segment had a low polarity, dependent on the number of repeating units of TMC and the macromonomer composition ratio. These results demonstrated that a higher number of repeating units of TMC, with a lower macromonomer composition, was preferable for molecular encapsulation.

High-velocity ballistics of twisted bilayer graphene under stochastic disorder

  • Gupta, K.K.;Mukhopadhyay, T.;Roy, L.;Dey, S.
    • Advances in nano research
    • /
    • 제12권5호
    • /
    • pp.529-547
    • /
    • 2022
  • Graphene is one of the strongest, stiffest, and lightest nanoscale materials known to date, making it a potentially viable and attractive candidate for developing lightweight structural composites to prevent high-velocity ballistic impact, as commonly encountered in defense and space sectors. In-plane twist in bilayer graphene has recently revealed unprecedented electronic properties like superconductivity, which has now started attracting the attention for other multi-physical properties of such twisted structures. For example, the latest studies show that twisting can enhance the strength and stiffness of graphene by many folds, which in turn creates a strong rationale for their prospective exploitation in high-velocity impact. The present article investigates the ballistic performance of twisted bilayer graphene (tBLG) nanostructures. We have employed molecular dynamics (MD) simulations, augmented further by coupling gaussian process-based machine learning, for the nanoscale characterization of various tBLG structures with varying relative rotation angle (RRA). Spherical diamond impactors (with a diameter of 25Å) are enforced with high initial velocity (Vi) in the range of 1 km/s to 6.5 km/s to observe the ballistic performance of tBLG nanostructures. The specific penetration energy (Ep*) of the impacted nanostructures and residual velocity (Vr) of the impactor are considered as the quantities of interest, wherein the effect of stochastic system parameters is computationally captured based on an efficient Gaussian process regression (GPR) based Monte Carlo simulation approach. A data-driven sensitivity analysis is carried out to quantify the relative importance of different critical system parameters. As an integral part of this study, we have deterministically investigated the resonant behaviour of graphene nanostructures, wherein the high-velocity impact is used as the initial actuation mechanism. The comprehensive dynamic investigation of bilayer graphene under the ballistic impact, as presented in this paper including the effect of twisting and random disorder for their prospective exploitation, would lead to the development of improved impact-resistant lightweight materials.

CBP-Mediated Acetylation of Importin α Mediates Calcium-Dependent Nucleocytoplasmic Transport of Selective Proteins in Drosophila Neurons

  • Cho, Jae Ho;Jo, Min Gu;Kim, Eun Seon;Lee, Na Yoon;Kim, Soon Ha;Chung, Chang Geon;Park, Jeong Hyang;Lee, Sung Bae
    • Molecules and Cells
    • /
    • 제45권11호
    • /
    • pp.855-867
    • /
    • 2022
  • For proper function of proteins, their subcellular localization needs to be monitored and regulated in response to the changes in cellular demands. In this regard, dysregulation in the nucleocytoplasmic transport (NCT) of proteins is closely associated with the pathogenesis of various neurodegenerative diseases. However, it remains unclear whether there exists an intrinsic regulatory pathway(s) that controls NCT of proteins either in a commonly shared manner or in a target-selectively different manner. To dissect between these possibilities, in the current study, we investigated the molecular mechanism regulating NCT of truncated ataxin-3 (ATXN3) proteins of which genetic mutation leads to a type of polyglutamine (polyQ) diseases, in comparison with that of TDP-43. In Drosophila dendritic arborization (da) neurons, we observed dynamic changes in the subcellular localization of truncated ATXN3 proteins between the nucleus and the cytosol during development. Moreover, ectopic neuronal toxicity was induced by truncated ATXN3 proteins upon their nuclear accumulation. Consistent with a previous study showing intracellular calcium-dependent NCT of TDP-43, NCT of ATXN3 was also regulated by intracellular calcium level and involves Importin α3 (Imp α3). Interestingly, NCT of ATXN3, but not TDP-43, was primarily mediated by CBP. We further showed that acetyltransferase activity of CBP is important for NCT of ATXN3, which may acetylate Imp α3 to regulate NCT of ATXN3. These findings demonstrate that CBP-dependent acetylation of Imp α3 is crucial for intracellular calcium-dependent NCT of ATXN3 proteins, different from that of TDP-43, in Drosophila neurons.

AURKB, in concert with REST, acts as an oxygen-sensitive epigenetic regulator of the hypoxic induction of MDM2

  • Kim, Iljin;Choi, Sanga;Yoo, Seongkyeong;Lee, Mingyu;Park, Jong-Wan
    • BMB Reports
    • /
    • 제55권6호
    • /
    • pp.287-292
    • /
    • 2022
  • The acute response to hypoxia is mainly driven by hypoxia-inducible factors, but their effects gradually subside with time. Hypoxia-specific histone modifications may be important for the stable maintenance of long-term adaptation to hypoxia. However, little is known about the molecular mechanisms underlying the dynamic alterations of histones under hypoxic conditions. We found that the phosphorylation of histone H3 at Ser-10 (H3S10) was noticeably attenuated after hypoxic challenge, which was mediated by the inhibition of aurora kinase B (AURKB). To understand the role of AURKB in epigenetic regulation, DNA microarray and transcription factor binding site analyses combined with proteomics analysis were performed. Under normoxia, phosphorylated AURKB, in concert with the repressor element-1 silencing transcription factor (REST), phosphorylates H3S10, which allows the AURKB-REST complex to access the MDM2 proto-oncogene. REST then acts as a transcriptional repressor of MDM2 and downregulates its expression. Under hypoxia, AURKB is dephosphorylated and the AURKB-REST complex fails to access MDM2, leading to the upregulation of its expression. In this study, we present a case of hypoxia-specific epigenetic regulation of the oxygen-sensitive AURKB signaling pathway. To better understand the cellular adaptation to hypoxia, it is worthwhile to further investigate the epigenetic regulation of genes under hypoxic conditions.

한의학 신(腎) 기능계에 관한 분자생리학적 고찰 (A Review on "Kidney" Functional System in Korean Medicine : From the Perspective of Molecular Physiology)

  • 박미소;조정효;허왕정;류호룡
    • 동의생리병리학회지
    • /
    • 제36권5호
    • /
    • pp.169-174
    • /
    • 2022
  • In Korean medicine, the "five viscera" theory develops into the theory of homeostasis, in which the dynamic equilibrium state of the yin yang and five elements in the body maintain the balance of the physiological functions. The "five viscera" of the "five elements" can also be referred to as the "functional system," a conceptual system that includes all functional interactions mediated by the organ as well as the organ itself. Nowadays, the structure and function of the organs and tissues in the body are being re-examined, and there is now enough evidence that organs, structures, and their functions that belong to the same "element" are all connected in terms of energy metabolism. The functional system of the "kidney" includes the kidney itself, as well as other components that belong to "water" of the five elements such as bladder, bone, ear, essence, memory, and fear. The authors will discuss the latest findings in science and medicine to expand the understanding of the "Kidney" functional system to the level of molecular physiology.

Comparison of Positron Emission Tomography(PET) imaging-based initial in vivo pharmacokinetics by administration routes of [18F]FDG

  • Yiseul Choi;Jang Woo Park;Eun Sang Lee;Ok-Sun Kim;Hye Kyung Chung
    • 대한방사성의약품학회지
    • /
    • 제7권2호
    • /
    • pp.99-103
    • /
    • 2021
  • In this study, the initial in vivo pharmacokinetic changes according to the routes of drug administration were investigated using bioimaging techniques. The purpose of this study was to quantify the degree of distribution of each major organ in normal mice over time by acquiring Positron Emission Tomography/Computed Tomography images while administering routes F-18 fluorodeoxyglucose such as intravenous, intraperitoneal and per oral, a representative diagnostic radiopharmaceutical. Dynamic Positron Emission Tomography images were acquired for 90 minutes after drug administration. Radioactivity uptake was calculated for major organs using the PMOD program. In the case of intravenous administration, it was confirmed that it spread quickly and evenly to major organs. Compared to intravenous administration, intraperitoneal administration was about three times more absorbed and distributed in the liver and intestine, and it was showed that the amount excreted through the bladder was more than twice. In the case of oral administration, most stayed in the stomach, and it was showed that it spread slowly throughout the body. In comparison with intravenous administration, it was presented that the distribution of kidneys was more than 9 times and the distribution of bladder was 66% lower. Since there is a difference in the initial in vivo distribution and excretion of each administration method, we confirmed that the determination of the administration route is important for in vivo imaging evaluation of new drug candidates.