• Macromolecular Research
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• 제12권1호
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• pp.141-143
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• 2004

We have investigated the dynamic mechanical behavior of ultra-high molecular weight polyethylene (UHMWPE) irradiated with varying doses of gamma rays. A relaxation peak in the loss factor curve, which has not been reported previously in the literature, is observed at a temperature above the crystal melting temperature. The peak is unique to UHMWPE and appears to be related to the high degree of entanglement. Because the temperature and intensity of the peak are reduced by irradiation-induced chain scission and crosslinking, respectively, we believe that the peak is associated with disentanglement relaxation. The behavior of the storage modulus in the melt state agrees with the classical theory of rubber elasticity.

• Bulletin of the Korean Chemical Society
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• 제32권12호
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• pp.4397-4402
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• 2011

The NF-${\kappa}B$ system of transcription factors plays a crucial role in inflammatory diseases, making it an important drug target. We combined quantitative structure activity relationships for predicting the activity of new compounds and quantitative dynamic models for the NF-${\kappa}B$ network with intracellular concentration models. GFA-MLR QSAR analysis was employed to determine the optimal QSAR equation. To validate the predictability of the $IKK{\beta}$ QSAR model for an external set of inhibitors, a set of ordinary differential equations and mass action kinetics were used for modeling the NF-${\kappa}B$ dynamic system. The reaction parameters were obtained from previously reported research. In the IKKb QSAR model, good cross-validated $q^2$ (0.782) and conventional $r^2$ (0.808) values demonstrated the correlation between the descriptors and each of their activities and reliably predicted the $IKK{\beta}$ activities. Using a developed simulation model of the NF-${\kappa}B$ signaling pathway, we demonstrated differences in $I{\kappa}B$ mRNA expression between normal and different inhibitory states. When the inhibition efficiency increased, inhibitor 1 (PS-1145) led to long-term oscillations. The combined computational modeling and NF-${\kappa}B$ dynamic simulations can be used to understand the inhibition mechanisms and thereby result in the design of mechanism-based inhibitors.

• BMB Reports
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• 제50권2호
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• pp.55-57
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• 2017

Toll-like receptor 4 (TLR4) together with MD2, one of the key pattern recognition receptors for a pathogen-associated molecular pattern, activates innate immunity by recognizing lipopolysaccharide (LPS) of Gram-negative bacteria. Although LBP and CD14 catalyze LPS transfer to the TLR4/MD2 complex, the detail mechanisms underlying this dynamic LPS transfer remain elusive. Using negative-stain electron microscopy, we visualized the dynamic intermediate complexes during LPS transfer-LBP/LPS micelles and ternary CD14/LBP/LPS micelle complexes. We also reconstituted the entire cascade of LPS transfer to TLR4/MD2 in a total internal reflection fluorescence (TIRF) microscope for a single molecule fluorescence analysis. These analyses reveal longitudinal LBP binding to the surface of LPS micelles and multi-round binding/unbinding of CD14 to single LBP/LPS micelles via key charged residues on LBP and CD14. Finally, we reveal that a single LPS molecule bound to CD14 is transferred to TLR4/MD2 in a TLR4-dependent manner. These discoveries, which clarify the molecular mechanism of dynamic LPS transfer to TLR4/MD2 via LBP and CD14, provide novel insights into the initiation of innate immune responses.

• 멤브레인
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• 제4권2호
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• pp.96-105
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• 1994

이 논문은 거대전하고분자의 막전달 현상을 위한 이론적 모델을 연구하는데 있다. 전기적 힘에 의한 전하고분자 물질의 형상은 빠르게 곧게 뻗으면서 진행되며, 곧게 뻗는 시간과 길이는 막 전달의 동적현상을 이해하는데 도움을 주고 있다. 빠르게 곧게 뻗을 때, 전하고분자의 두 끝이 전기힘 방향으로 동시에 끌리는 현상이 일어난다. 이같은 형식의 이해는 거대전하고분자의 막분리를 이해하는데 도움을 주고 있다.

• Journal of Mechanical Science and Technology
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• 제17권9호
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• pp.1332-1338
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• 2003

To estimate the true wear rate of polyethylene acetabular cups used in total hip arthroplasty, the dynamic compressive creep deformation of ultra-high molecular weight polyethylene (UHMWPE) was quantified as a function of time, load amplitude, and radial location of the specimen in the extruded rod stock. These data were also compared with the creep behavior of polyethylene observed under static loading. Total creep strains under dynamic loading were only 64％, 70％, and 61％ of the total creep strains under static loading at the same maximum pressures of 2 MPa,4 MPa, and 8 MPa, respectively. Specimens cut from the periphery of the rod stock demonstrated more creep than those cut from the center when they were compressed in a direction parallel to the extrusion direction (vertical loading) whereas the opposite was observed when specimens were compressed in a direction perpendicular to the extrusion direction (transverse loading). These findings show that creep deformation of UHMWPE depends upon the orientation of the crystalline lamellae.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2004년도 춘계학술대회
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• pp.547-550
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• 2004

We present a multiscale scheme which describes the dynamic pictures of atoms in the multiple length-scale systems. Large-scale atomic systems are reduced to coarse grained system by the quasicontinuum, of which the dynamic pathways are rendered by the action-derived molecular dynamics proved effective for multiple time-scale problems such as rare events. Adatom diffusions on the metal (001) surface are selected for our numerical examples. The energy barriers of the diffusions and the real dynamic trajectories of the adatoms are calculated.

• Multiscale and Multiphysics Mechanics
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• 제1권4호
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• pp.327-340
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• 2016

Poly(${\epsilon}$-caprolactone) (PCL) diol, with good biodegradation and biocompatibility, is one of the widely used soft segments (SSs) in composing bio-polyester-urethanes (Bio-PUs), which show great potential in both biomedical and tissue engineering applications. Properties of Bio-PUs are tunable by combining SS monomers with different molecular weights, structures, modifications, and ratio of components. Although numbers of research have reported many Bio-PUs properties, few studies have been done at the molecular scale. In this study, we use molecular dynamic (MD) simulation to construct atomistic models for two commonly used PCL diol SSs with different molecular weights 1247.58 Da and 1932.42 Da. We compare the simulation results by using two widely used classical force fields for organic molecules: Consistent Valence Force Field (CVFF) and CHARMM General Force Field (CGenFF), and discuss the validity and accuracy. Melt density, volume, polymer conformations, transition temperature, and mechanical properties of PCL diols are calculated and compared with experiments. Our results show that both force fields provide accurate predictions on the properties of PCL diol system at the molecular scale and could help the design of future Bio-PUs.

• Bulletin of the Korean Chemical Society
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• 제29권5호
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• pp.1075-1078
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• 2008

• Bulletin of the Korean Chemical Society
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• 제28권2호
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• pp.325-328
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• 2007

• 대한기계학회논문집
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• 제14권6호
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• pp.1487-1494
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• 1990

본 연구에서는 공기분자간 평균 자유비형거리(molecular mean free path)를 고려한 수정된 레이놀즈 방정식을 공기막 두께의 미소 교란항에 대하여 전개하여 비선 형 정적 평형방정식과 교란 미분방ㄹ정식을 구하였다. 비선형 정적 평형방정식을 슬 라이더의 정량적인 거동형태를 표시하므로 이를 이용하여 슬라이더의 정적특성을 구할 수 있다. 이에 반하여, 동적 교란미분 방정식은 슬라이더의 간극함수에 대한 각종 교란에 의하여 유발되는 반발압력을 정성적으로 나타내므로, 슬라이더의 외부교란에 대한 응답특성 및 자기복원특성 등을 구할 수 있다. 이러한 특성을 서스펜션에 부착 된 헤드 시스템의 운동방정식에 함께 고려하여 시스템의 동적 특성을 해석하고 슬라이 더의 설계변수가 이에 미치는 영향을 고찰하고저 한다.