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d,uvela, Petar,Liu, J. Jay,Yi, Myunggi,Pomastowski, Paweł P.,Sagandykova, Gulyaim,Belka, Mariusz,David, Jonathan,B105,czek, Tomasz,Szafra144,ski, Krzysztof,Ż,ołnowska, Beata,Sławi14 TaylorFrancis 2018 Journal of enzyme inhibition and medicinal chemist Vol.33 No.1
<P><B>Abstract</B></P><P>In this work, a target-based drug screening method is proposed exploiting the synergy effect of ligand-based and structure-based computer-assisted drug design. The new method provides great flexibility in drug design and drug candidates with considerably lower risk in an efficient manner. As a model system, 45 sulphonamides (33 training, 12 testing ligands) in complex with carbonic anhydrase IX were used for development of quantitative structure-activity-lipophilicity (property)-relationships (QSPRs). For each ligand, nearly 5,000 molecular descriptors were calculated, while lipophilicity (log<I>k</I><SUB>w</SUB>) and inhibitory activity (log<I>K</I><SUB>i</SUB>) were used as drug properties. Genetic algorithm-partial least squares (GA-PLS) provided a QSPR model with high prediction capability employing only seven molecular descriptors. As a proof-of-concept, optimal drug structure was obtained by inverting the model with respect to reference drug properties. 3509 ligands were ranked accordingly. Top 10 ligands were further validated through molecular docking. Large-scale MD simulations were performed to test the stability of structures of selected ligands obtained through docking complemented with biophysical experiments.</P>
Kirane, Kedar,Bae,ant, Zden11b,k P.,Zi, Goangseup American Society of Civil Engineers 2014 Journal of engineering mechanics Vol.140 No.3
The biaxial tensile strength of concrete (and ceramics) can be easily tested by flexure of unreinforced circular disks. A recent experimental study demonstrated that, similar to plain concrete beams, the flexural strength of disks suffers from a significant size effect. However, the experiments did not suffice to determine the size effect type conclusively. The purpose of this study is to use three-dimensional stochastic finite-element analysis to determine the size effect type and shed more light on the fracture behavior. A finite-element code using the microplane constitutive Model M7 is verified and calibrated by fitting the previously measured load-deflections curves and fracture patterns of disks of thicknesses 30, 48, and 75 mm, similar in three dimensions, and on flexure tests on four-point loaded beams. It is found that the deformability of the supports and their lifting and sliding has a large effect on the simulations, especially on the fracture pattern, and the strength and Young's modulus of concrete must be treated as autocorrelated random fields. The calibrated model is then used to analyze the size effect over a much broader range of disk thicknesses ranging from 20 to 192 mm. The disks are shown to exhibit the typical energetic size effect of Type I, that is, the disks fail (under load control) as soon as the macrofracture initiates from the smooth bottom surface. The curve of nominal strength versus size has a positive curvature and its deterministic part terminates with a horizontal asymptote. The fact that material randomness had to be introduced to fit the fracture patterns confirms that the Type 1 size effect must terminate at very large sizes with a Weibull statistical asymptote, although the disks analyzed are not large enough to discern it.
Size Effect on Biaxial Flexural Strength of Concrete
Zi, Goangseup,Kim, Jihwan,Bae,ant, Zden11b,k P. American Concrete Institute 2014 ACI materials journal Vol.111 No.3
<P>The size effect on the tensile strength of concrete is investigated experimentally for the case of equi-biaxial tension. Tests of tensile strength under uniaxial tension were carried out for comparison using four-point bend beams. For measuring the biaxial tensile strength, the ASTM C1550 test and the biaxial flexure test were examined. To study the size effect, unreinforced circular plates of three different sizes are tested, with 13 specimens per size. The size effect on the equi-biaxial tensile strength is found to be stronger than it is on the uniaxial tensile strength, and to exhibit the characteristics of the deterministic Type I size effect. The detailed experimental procedure and the results are reported in this paper Under the assumption that a distinct continuous crack develops only after the peak load, the approximate law of size effect is derived from the stress redistribution due to a boundary layer of cracking. The analysis leads to a deterministic Type I size effect.</P>
Sung, Young Mo,Szyszko, Bartosz,My15b,liborski, Radomir,St119,pie144,, Marcin,Oh, Juwon,Son, Minjung,Latos-Grac,y144,ski, Lechosław,Kim, Dongho The Royal Society of Chemistry 2014 Chemical communications Vol.50 No.61
<P>In a series of thiaaceneporphyrinoids, their conformers exhibit macrocyclic π-conjugation pathways controlled by a dihedral angle between the porphyrin framework and acene planes. Conformational equilibria significantly affect the photophysical properties of these macrocycles.</P> <P>Graphic Abstract</P><P>In a series of thiaaceneporphyrinoids, their conformers exhibit macrocyclic π-conjugation pathways controlled by a dihedral angle between the porphyrin framework and acene planes. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c4cc03855j'> </P>
Multisetting Greenberger-Horne-Zeilinger theorem
Ryu, Junghee,Lee, Changhyoup,Yin, Zhi,Rahaman, Ramij,Angelakis, Dimitris G.,Lee, Jinhyoung,Ż,ukowski, Marek American Physical Society 2014 Physical review. A. Atomic, molecular, and optical Vol.89 No.2
We present a generalized Greenberger-Horne-Zeilinger (GHZ) theorem, which involves more than two local measurement settings for some parties, and cannot be reduced to one with less settings. Our results hold for an odd number of parties. We use a set of observables, which are incompatible but share a common eigenstate, here a GHZ state. Such observables are called concurrent. The idea is illustrated with an example of a three-qutrit system and then generalized to systems of higher dimensions, and more parties. The GHZ paradoxes can lead to, e.g., secret sharing protocols.