• Journal of the Korean Chemical Society
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• v.53 no.6
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• pp.653-662
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• 2009

Developing effective tools for predicting absorption, distribution, metabolism, excretion properties and toxicity (ADME/T) of new chemical entities in the early stage of drug design is one of the most important tasks in drug discovery and development today. As one of these attempts, support vector machines (SVM) has recently been exploited for the prediction of ADME/T related properties. However, two problems in SVM modeling, i.e. feature selection and parameters setting, are still far from solved. The two problems have been shown to be crucial to the efficiency and accuracy of SVM classification. In particular, the feature selection and optimal SVM parameters setting influence each other, which indicates that they should be dealt with simultaneously. In this account, we present an integrated practical solution, in which genetic-based algorithm (GA) is used for feature selection and grid search (GS) method for parameters optimization. hERG ion-channel inhibitor classification models of ADME/T related properties has been built for assessing and testing the proposed GA-GS-SVM. We generated 6 different models that are 3 different single models and 3 different ensemble models using training set - 1891 compounds and validated with external test set - 175 compounds. We compared single model with ensemble model to solve data imbalance problems. It was able to improve accuracy of prediction to use ensemble model.

• Journal of the Korean Magnetics Society
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• v.13 no.3
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• pp.97-102
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• 2003

Synthetic ferrimagnetic layer (SyFL) with structure NiFe/Ru/NiFe which can be applied high density TMR device in free layer were prepared by an inductively coupled plasma (ICP) helicon-sputter. We proposed a model of predicting coercivity (H$\_$c/), spin-flopping field (H$\_$sf/), and saturation field (H$\_$s/) as a function of Ru thicknesses, from the equilibrium state of energies of Zeeman, exchange, and uniaxial anisotropy. We fabricated the samples of Ta(50 ${\AA}$)/NiFe(50${\AA}$)nu(4∼20${\AA}$)NiFe(30 ${\AA}$)/Ta(50${\AA}$), and measured the M-H loops with a superconduction quantum interference device (SQUID) applying the external field up to ${\pm}$ 15 kOe. The result was well agreed with the proposed model, and reveal K$\_$u = 1000 erg/㎤, J$\_$ex/ =0.7 erg/$\textrm{cm}^2$. We report that H$\_$c/ below 10 Oe is available, and R$\_$u/ thickness range should be in 4-10 ${\AA}$ for MRAM application. Our result implies that permalloy layers may lead to considerable magnetostriction effect in SyFL and intermixing in NiFe/Ru interfaces.

• Journal of the Korean Magnetics Society
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• v.5 no.5
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• pp.528-532
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• 1995

Ferromagnetic resonance experiments have been used to investigate the magnetic properties of amorphous $Co_{89.5}Zr_{10.5}$ thin films deposited by DC magnetron sputtering method. In the thickness range from $350\;{\AA}$ to $3,200\;{\AA}$, measurements were carried out in a static magnetic field perpendicular and parallel to the film plane and in a conventional 9.44 GHz spectrometer at room temperature. The ferromagnetic resonance spectra by the field perpendicular to the film plane showed standing spin wave. The spacing and the relative intensities between the various spin wave resonance peaks are analysed considering surface magnetic anisotropy. The surface magnetic anisotropy constant ($K_{so},\;K_{sd}$) of amorphous $Co_{89.5}Zr_{10.5}$ thin films are $0.02\;erg/\textrm{cm}^2$ and $0.55\;erg/\textrm{cm}^2$ respectively regardless of the film thickness except for $3,200\;{\AA}$ film. In case of $3,200\;{\AA}$ these values are $0.46\;erg/\textrm{cm}^2$ and $0.55\;erg/\textrm{cm}^2$ respectively.

• Journal of the Korean Magnetics Society
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• v.5 no.5
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• pp.858-863
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• 1995

The nitrogenation process and magnetic properties of $Sm_{2}Fe_{17}N_{x}\;(0{\leq}x{\leq}3)$ were investigated. During the initial nitrogenation process, the nitrogen content had linear relation with the square root of nitrogenation time, and the activation energy for the process was calculated to be 102.4 kJ/mol. The magnetic properties of $Sm_{2}Fe_{17}N_{x}$ were strongly dependent on the nitrogen content and the composition having $Sm_{2}Fe_{17}N_{2.8}$ showed optimum magnetic properties with a Curie temperature of 450 oC. The intrinsic magnetic properties of the nitride at room temperature were $M_{s}=1147\;emu/cm^{3},\;K_{1}=4.6{\times}10^{7}erg/cm^{3},\;K_{2}=6.0{\times}10^{7}erg/cm^{3}\;and\;H_{A}=290\;kOe$, respectively.

• Journal of the Korean Magnetics Society
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• v.7 no.4
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• pp.191-195
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• 1997

$Co_{84}Hf_{16}$ (1300$\AA$, 2150$\AA$) thin films were prepared by dc magnetron sputtering method. To investigate the uniaxial anisotrpy of the sample, the saturation and effective magnetization of the thin films were measured by VSM and FMR, respectively. The spectroscopic splitting g factor were estimated from the ferromagnetic resonance curves. For 1300$\AA$, 2150$\AA$, the effective magnetization was measured at the temperatures from T=77K to T=300K. The results were analyzed in terms of Bloch's law $M_s(T)=M_s(0)(1BT^{3/2}CT^{5/2}$. The Bloch coefficient B and C were determined by fitting. $M_{eff}(0)$ was obtained by extrapolating $M_{eff}$ to 0 K. From this result, the spinwave stiffness constants D was also determined and the exchange stiffness constants $A_{eff}$ were calculated by Kittel's resonance conditions.

• Journal of the Korean Magnetics Society
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• v.17 no.3
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• pp.124-127
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• 2007

Magnetic tunnel junctions (MTJs), which consisted of amorphous CoFeSiB layers, were investigated. The CoFeSiB layers were used to substitute for the traditionally used CoFe and/or NiFe layers with an emphasis given on understanding the effect of the amorphous free layer on the switching characteristics of the MTJs. CoFeSiB has a lower saturation magnetization ($M_s\;:\;560\;emu/cm^3$) and a higher anisotropy constant ($K_u\;:\;2800\;erg/cm^3$) than CoFe and NiFe, respectively. An exchange coupling energy ($J_{ex}$) of $-0.003\;erg/cm^2$ was observed by inserting a 1.0 nm Ru layer in between CoFeSiB layers. In the Si/$SiO_2$/Ta 45/Ru 9.5/IrMn 10/CoFe 7/$AlO_x$/CoFeSiB 7 or CoFeSiB (t)/Ru 1.0/CoFeSiB (7-t)/Ru 60 (in nm) MTJs structure, it was found that the size dependence of the switching field originated in the lower $J_{ex}$ using the experimental and simulation results. The CoFeSiB synthetic antiferromagnet structures were proved to be beneficial for the switching characteristics such as reducing the coercivity ($H_c$) and increasing the sensitivity in micrometer size, even in submicrometer sized elements.

• The Bulletin of The Korean Astronomical Society
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• v.36 no.2
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• pp.54.2-54.2
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• 2011

We present a study of HII regions in M51 using HST/ACS images taken as part of the Hubble Heritage Program. We found about 19,600 HII regions in M51 with $H_{\alpha}$ luminosity in the range of $L=10^{35.5}-10^{39.0}\;erg\;s^{-1}$. The $H_{\alpha}$ luminosity function of HII regions (HII LF) in M51 is well represented by a double power law with its index ${\alpha}=-2.25{\pm}0.02$ for the bright part and ${\alpha}=-1.42{\pm}0.01$ for the faint part, separated at a break point $L=10^{37.1}\;erg\;s^{-1}$. Comparison with simulated HII LFs suggests that this break is caused by the transition of HII region ionizing sources, from low-mass clusters (including several OB stars) to more massive clusters (including several tens of OB stars). The HII LFs with L < $10^{37.1}\;erg\;s^{-1}$ are found to have different slopes for different parts in M51: the HII LF for the interarm region is steeper than those for the arm and the nuclear regions. This observed difference in HII LFs can be explained by evolutionary effects: HII regions in the interarm region are relatively older than those in the other parts of M51. The size distribution of the HII regions is fitted by a double power law with a break at D = 30 pc. The power law index for the small HII regions with 15 pc < D < 30 pc is ${\alpha}=-1.78{\pm}0.04$, whereas ${\alpha}=-5.04{\pm}0.08$ for the large HII region with 30 pc < D < 110 pc. The power law indices of the size distribution are related with those of HII LF, and the relation between the luminosities and sizes of HII regions is fitted well by $L{\propto}D^{3.04{\pm}}$.

• Journal of the Korean Magnetics Society
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• v.3 no.2
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• pp.125-129
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• 1993

The magnetic properties of RF magnetron sputtered $Co_{79}Cr_{21}(at.%)$ thin film have been examined by using of ferromagnetic resonance. The properties of $Co_{79}Cr_{21}$ thin film show the effective first order anisotropy constant of $2.91{\times}10^{5}\;erg/cm^{3}$, the effective anisotropy field of 2526 Oe, and the spectroscopic splitting factor of 2.17. The torque experimental results, analyzed by employing modified Artman method, coincide with the ferromagnetic res-onance experimental results.

• Journal of The Korean Astronomical Society
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• v.35 no.3
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• pp.111-121
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• 2002

We have measured the correlation functions of the optically selected clusters of galaxies in the Abell and the APM catalogs, and of the X-ray clusters in the X-ray-Brightest Abell-type Clusters of galaxies (XBACs) catalog and the Brightest Clusters Sample (BCS). The same analysis method and the same method of characterizing the resulting correlation functions are applied to all observational samples. We have found that the amplitude of the correlation function of the APM clusters is much higher than what has been previously claimed, in particular for richer subsamples. The correlation length of the APM clusters with the richness R $\ge$ 70 (as defined by the APM team) is found to be $r_0 = 25.4_{-3.0}^{+3.1}\;h^{-1}$ Mpc. The amplitude of correlation function is about 2.4 times higher than that of Croft et al. (1997). The correlation lengths of the Abell clusters with the richness class RC $\ge$ 0 and 1 are measured to be $r_0 = 17.4_{-1.1}^{+1.2}$ and $21.0_{-2.8}^{+2.8}\;h^{-1}$ Mpc, respectively, which is consistent with our results for the APM sample at the similar level of richness. The richness dependence of cluster correlations is found to be $r_0= 0.40d_c + 3.2$ where $d_c$ is the mean intercluster separation. This is identical in slope with the Bahcall & West (1992)'s estimate, but is inconsistent with the weak dependence of Croft et al. (1997). The X-ray bright Abell clusters in the XBACs catalog and the X-ray selected clusters in the BCS catalog show strong clustering. The correlation length of the XBACs clusters with $L_x {\ge}0.65{\times} 10^{44}\;h^{-2}erg\;s^{-1}$ is $30.3_{-6.5}^{+8.2}\;h^{-1}$ Mpc, and that of the BCS clusters with $L_x {\ge}0.70{\times} 10^{44}\;h^{-2}erg\;s^{-1}$ is $30.2_{-8.9}^{+9.8}\;h^{-1}$ Mpc. The clustering strength of the X-ray clusters is much weaker than what is expected from the optical clusters.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.392-399
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• 2011

Two conformations of benzoic acid derivatives ($NH_2$, OH, H, F, Cl, CN, NO, $NO_2$) have been investigated at MP2, DFT and HF level using the 6-311++G(d,p) basis set. It was found that the cis isomers are more stable. Hydrogen bonding formation of benzoic acids has been estimated from stabilization energies. The calculated hydrogen-bonding energies of dimers showed a cooperative interaction in the cyclic ones. It was found that an electron-releasing group (ERG) into the phenyl rings resulted in the formation of more stable hydrogen bonding. Red shift of O-H bond was found from -565.3 to -589.3 for dimers. The natural bond orbital (NBO) analysis was applied to characterize nature of the interaction.