• 멤브레인
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• 제29권1호
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• pp.11-17
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• 2019

수처리 분리막 분야에서 고분자는 세라믹과 함께 가장 중요한 소재로 이용되고 있다. 본 총설에서는 이러한 고분자 분리막 소재의 기술동향을 상용화 제품을 중심으로 분석하고자 하였으며, 이를 위하여 수처리 분리막의 종류에 따라 MF (Microfiltration), UF (Ultrafiltration), NF (Nanofiltration)/RO (Reverse Osmosis) 분리막으로 구분하여, 국가별, 소재별, 회사별 고분자 분리막 제품 동향을 살펴보았다. 이를 통하여, 각 분리막 종류별로 주로 사용되고 있는 소재의 종류를 파악할 수 있었으며, 동시에 시장 지배적인 위치에 있는 업체들을 파악하고 이들 업체들이 어떤 소재들로 제품 포트폴리오를 구성하고 있는지 분석할 수 있었다. 이러한 결과들을 바탕으로 각각의 분리막 종류에 따른 소재 시장의 특징을 제시하였으며, 이런 특징을 바탕으로 각 시장에 신규로 진입하기 위한 기술 개발 전략을 제안하였다.

• Molecules and Cells
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• 제44권2호
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• pp.88-100
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• 2021

Anoctamin 6/TMEM16F (ANO6) is a dual-function protein with Ca2+-activated ion channel and Ca2+-activated phospholipid scramblase activities, requiring a high intracellular Ca2+ concentration (e.g., half-maximal effective Ca2+ concentration [EC50] of [Ca2+]i > 10 μM), and strong and sustained depolarization above 0 mV. Structural comparison with Anoctamin 1/TMEM16A (ANO1), a canonical Ca2+-activated chloride channel exhibiting higher Ca2+ sensitivity (EC50 of 1 μM) than ANO6, suggested that a homologous Ca2+-transferring site in the N-terminal domain (Nt) might be responsible for the differential Ca2+ sensitivity and kinetics of activation between ANO6 and ANO1. To elucidate the role of the putative Ca2+-transferring reservoir in the Nt (Nt-CaRes), we constructed an ANO6-1-6 chimera in which Nt-CaRes was replaced with the corresponding domain of ANO1. ANO6-1-6 showed higher sensitivity to Ca2+ than ANO6. However, neither the speed of activation nor the voltage-dependence differed between ANO6 and ANO6-1-6. Molecular dynamics simulation revealed a reduced Ca2+ interaction with Nt-CaRes in ANO6 than ANO6-1-6. Moreover, mutations on potentially Ca2+-interacting acidic amino acids in ANO6 Nt-CaRes resulted in reduced Ca2+ sensitivity, implying direct interactions of Ca2+ with these residues. Based on these results, we cautiously suggest that the net charge of Nt-CaRes is responsible for the difference in Ca2+ sensitivity between ANO1 and ANO6.

• 한국미생물·생명공학회지
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• 제49권1호
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• pp.65-74
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• 2021

Serine proteases are the most versatile proteolytic enzymes with tremendous applications in various industrial processes. This study was designed to investigate the biochemical properties, critical residues, and the catalytic potential of alkaline serine protease using in-silico approaches. The primary sequence was analyzed using ProtParam, SignalP, and Phyre2 tools to investigate biochemical properties, signal peptide, and secondary structure, respectively. The three-dimensional structure of the enzyme was modeled using the MODELLER program present in Discovery Studio followed by Molecular Dynamics simulation using GROMACS 5.0.7 package with CHARMM36m force field. The proteolytic potential was measured by performing docking with casein- and keratin-enriched residues, while the effect of the inhibitor was studied using phenylmethylsulfonyl fluoride, (PMSF) applying GOLDv5.2.2. Molecular weight, instability index, aliphatic index, and isoelectric point for serine protease were 39.53 kDa, 27.79, 82.20 and 8.91, respectively. The best model was selected based on the lowest MOLPDF score (1382.82) and DOPE score (-29984.07). The analysis using ProSA-web revealed a Z-score of -9.7, whereas 88.86% of the residues occupied the most favored region in the Ramachandran plot. Ser327, Asp138, Asn261, and Thr326 were found as critical residues involved in ligand binding and execution of biocatalysis. Our findings suggest that bioengineering of these critical residues may enhance the catalytic potential of this enzyme.

• 한국전산구조공학회논문집
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• 제26권6호
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• pp.423-430
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• 2013

본 연구에서는 탄소나노튜브와 폴리프로필렌 기지 간 계면결합력과 나노튜브의 국부적 응집에 따른 나노복합재의 탄소성 거동 변화에 대한 파라메트릭 연구를 수행한다. 나노복합재의 탄소성 거동 예측을 위해 분자동역학 전산모사를 수행하고, 분자동역학 결과와 Mori-Tanaka 모델을 적용한 비선형 미시역학 모델을 연계하여 나노복합재 내 흡착계면의 탄소성 거동을 역으로 도출하는 2단계 영역분할 기법을 적용하였다. 미시역학 모델에서는 시컨트 계수방법을 Mori-Tanaka 모델에 적용하여 나노복합재의 비선형 거동을 예측하는 방법을 적용하였으며, 나노튜브와 기지 간 재료계면의 불완전 결합을 고려하기 위해 변위 불연속 조건을 적용하였다. 흡착영역을 고려한 미시역학 모델을 통해 흡착계면의 유무 및 재료계면 결합력 변화 그리고 나노튜브의 국부적 응집현상에 따른 나노복합재의 응력-변형률 관계를 예측하였다. 그 결과 나노튜브의 국부적 응집이 나노복합재의 강화효과를 저하시키는 가장 중요한 변수임을 확인하였다.

• Journal of Photoscience
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• 제9권2호
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• pp.51-54
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• 2002

We propose a novel mechanism (Twist Sharing Mechanism) for the cis-trans photoisomerization of rhodopsin, based on the molecular dynamics (MD) simulation study. New things devised in our simulations are (1) the adoption of Mt. Fuji potentials in the excited state for twisting of the three bonds C9=C10, C11=C12 and C13=14 which are modeled using the detailed ab initio quantum chemical calculations and (2) to use the rhodopsin structure which was resolved recently by the X-ray crystallographic study. As a result, we found the followings: Due to the intramolecular steric hindrance between 20-methyl and 10-H in the retinal chromophore, the C12-C13 and C10-C11 bonds are considerably twisted counterclockwise in rhodopsin, allowing only counterclockwise rotation of the C11 =C12 in the excited state. The movement of 19-methyl in rhodopsin is blocked by the surrounding three amino acids, Thr 118, Met 207 and Tyr 268, prohibiting the rotation of C9=C10. As a result only all-trans form of the chromophore is obtainable as a photoproduct. At the 90$^{\circ}$ twisting of C11=C12 in the course of photoisomerization, twisting energies of the other bonds amount to about 20 kcal/mol. If the transition state for the thermal isomerization is assumed to be similar to this structure, the activation energy for the thermal isomerization around C11=C12'in rhodopsin is elevated by about 20 kcal/mol and the thermal isomerization rate is decelerated by 10$\^$-14/ times than that of the retinal chromophore in solution, protecting photosignal from the thermal noise.

• 대한기계학회논문집B
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• 제38권7호
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• pp.595-600
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• 2014

충돌시 부서져 사라지는 승화성 나노 탄환입자로 표면 위에 붙어있는 고체 나노입자를 가격하는 과정에서 탄환입자로부터 목표입자로의 운동에너지 전달특성을 분자동역학 전산모사 방법을 이용하여 해석하였다. 탄환입자는 이산화탄소로 이루어져있으며 탄환의 크기, 온도 및 발사속도를 바꿔가며 전산모사를 수행하였다. 탄환입자로부터 목표입자에 전달되는 운동에너지 전달비율은 탄환 속도와 크기에 관계없이 일정하였지만 탄환의 온도에 따라 민감하게 변하였는데, 이는 온도에 따른 탄환입자의 결합력의 변화에서 기인하는 것이었다. 동일조건의 아르곤 탄환에 비하여 이산화탄소 탄환의 에너지 전달효율은 약 2 배 정도이며, 여기에서 이산화탄소 탄환의 높은 세정성능이 비롯됨을 최초로 확인하였다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 1998년도 제14회 학술발표회 논문개요집
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• pp.20-20
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• 1998

I Ion beam technology has recently attracted much interest because it has exciting t technological p아:ential for surface analysis, ion beam mixing, surface cleaning and etching i in thin film growth and semiconductor fabrication processes, etc. Es야~cially, ion beam s sputtering has been widely used for sputter depth profiling with x-photoelectron S spectroscopy (XPS) , Auger electron s$\pi$~troscopy(AES), and secondary-ion mass S야i따oscopy(SIMS). However, The problem of surface compositional ch없1ge due to ion b bombardment remains to be understo여 없ld solved. So far sputtering processes have been s studied by s따face an외ysis tools such as XPS, AES, and SIMS which use the sputtering p process again. It would be improbable to measure the modified surface composition profiles a accurately due to ion beam bombardment with surface analysis techniques based on sputter d depth profiling. However, recently Medium energy ion scattering spectroscopy(MEIS) has b been applied to study the sputtering of solid surface at ion bombardment and has been p proved that it has been extremely valuable in probing the surface composition 뻐d s structure nondestructively and quantita디vely with less than 1.0 nm depth resolution. To u understand the sputtering processes of solid surface at ion bombardment, The Molecular D Dynamics(MD) and Monte Carlo(MC) simulation has been used and give an intimate i insight into the sputtering processes of solid surfaces. In this presentation, the sputtering processes of alloys and compound samples at ion b bombardment will be reviewed and the MEIS results for the Ar+ sputter induced altered l layer of the TazOs thin film 뻐dd없nage profiling of Ar+ ion sputt얹"ed Si(100) surface will b be discussed with the results of MD and MC simulation.tion.

• 한국세라믹학회지
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• 제54권6호
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• pp.506-510
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• 2017

One of the characteristics of polycrystalline graphene that determines its material properties is grain size. Mechanical properties such as Young's modulus, yield strain and tensile strength depend on the grain size and show a reverse Hall-Petch effect at small grain size limit for some properties under certain conditions. While there is agreement on the grain size effect for Young's modulus and yield strain, certain MD simulations have led to disagreement for tensile strength. Song et al. showed a decreasing behavior for tensile strength, that is, a pseudo Hall-Petch effect for the small grain size domain up to 5 nm. On the other hand, Sha et al. showed an increasing behavior, a reverse Hall-Petch effect, for grain size domain up to 10 nm. Mortazavi et al. also showed results similar to those of Sha et al. We suspect that the main difference of these two inconsistent results is due to the different modeling. The modeling of polycrystalline graphene with regular size and (hexagonal) shape shows the pseudo Hall-Petch effect, while the modeling with random size and shape shows the reverse Hall-Petch effect. Therefore, this study is conducted to confirm that different modeling is the main reason for the different behavior of tensile strength of the polycrystalline structures. We conducted MD simulations with models derived from the Voronoi tessellation for two types of grain size distributions. One type is grains of relatively similar sizes; the other is grains of random sizes. We found that the pseudo Hall-Petch effect and the reverse Hall-Petch effect of tensile strength were consistently shown for the two different models. We suspect that this result comes from the different crack paths, which are related to the grain patterns in the models.

• 한국작물학회:학술대회논문집
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• 한국작물학회 2017년도 9th Asian Crop Science Association conference
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• pp.36-36
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• 2017

Out of twenty common protein amino acids, there are many kinds of non protein amino acids (NPAAs) that exist as secondary metabolites and exert ecological functions in plants. Mimosine (Mim), one of those NPAAs derived from L. leucocephala acts as an iron chelator and reversely block mammalian cell cycle at G1/S phases. Cysteine (Cys) is decisive for protein and glutathione that acts as an indispensable sulfur grantor for methionine and many other sulfur-containing secondary products. Cys biosynthesis includes consecutive two steps using two enzymes-serine acetyl transferase (SAT) and O-acetylserine (thiol)lyase (OASTL) and appeared in plant cytosol, chloroplast, and mitochondria. In the first step, the acetylation of the ${\beta}$-hydroxyl of L-serine by acetyl-CoA in the existence of SAT and finally, OASTL triggers ${\alpha}$, ${\beta}$-elimination of acetate from OAS and bind $H_2S$ to catalyze the synthesis of Cys. Mimosine synthase, one of the isozymes of the OASTLs, is able to synthesize Mim with 3-hydroxy-4-pyridone (3H4P) instead of $H_2S$ for Cys in the last step. Thus, the aim of this study was to clone and characterize the cytosolic (Cy) OASTL gene from L. leucocephala, express the recombinant OASTL in Escherichia coli, purify it, do enzyme kinetic analysis, perform docking dynamics simulation analysis between the receptor and the ligands and compare its performance between Cys and Mim synthesis. Cy-OASTL was obtained through both directional degenerate primers corresponding to conserved amino acid region among plant Cys synthase family and the purified protein was 34.3KDa. After cleaving the GST-tag, Cy-OASTL was observed to form mimosine with 3H4P and OAS. The optimum Cys and Mim reaction pH and temperature were 7.5 and $40^{\circ}C$, and 8.0 and $35^{\circ}C$ respectively. Michaelis constant (Km) values of OAS from Cys were higher than the OAS from Mim. Inter fragment interaction energy (IFIE) of substrate OAS-Cy-OASTL complex model showed that Lys, Thr81, Thr77 and Gln150 demonstrated higher attraction force for Cys but 3H4P-mimosine synthase-OAS intermediate complex showed that Gly230, Tyr227, Ala231, Gly228 and Gly232 might provide higher attraction energy for the Mim. It may be concluded that Cy-OASTL demonstrates a dual role in biosynthesis both Cys and Mim and extending the knowledge on the biochemical regulatory mechanism of mimosine and cysteine.

• 한국농림기상학회지
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• 제12권2호
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• pp.122-131
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• 2010

본 논문은 가상 생태계의 개념과 가상생태계를 구현하는데 중요하게 사용되어 질 수 있는 세 가지 수학적-물리학적 접근법을 응용 예와 함께 소개 하였다. 가상생태계란 개체기반 모델로써 인공생명체들이 가상 환경하에서 스스로 행동하면서 살아가는 것을 모사하는 컴퓨터 내에 구현된 생태계를 의미한다. 생물의 무리행동을 전산 모사하는 분자동역학모사 접근법과, 흰개미 영토를 전산 모사하는 확률적 격자모델 접근법, 그리고 생물막 성장을 전산 모사하는 규칙기반-세포자동자모델 접근법을 소개하였다. 실 생태계와의 유사성을 높이기 위해 가상생태계 모델은 많은 변수들을 사용하여야 하지만, 기술적인 측면에서 이러한 변수들을 모두 결정하기는 어렵다. 그러나 현재의 눈부신 컴퓨터 성능향상에 힘입어 많은 부분이 극복 되어 지고 있다. 특히, 가상생태계는 기후변화와 같은 환경재앙을 포함하여 많은 복잡한 생태학적 현상을 개체수준의 낮은 계층에서부터 생물집단 또는 외부 환경수준과 같은 높은 계층까지를 통합적으로 이해하는데 큰 도움을 줄수 있을 것이다. 마지막으로 논문에서는 높은 수준의 계층인 기후변화가 낮은 수준의 계층인 개체기반의 흰개미 생태계에 미치는 복잡한 문제를 어떻게 다룰 수 있는지에 대한 예를 들고 간략하게 논의하였다.