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Ž,uvela, Petar,Liu, J. Jay,Yi, Myunggi,Pomastowski, Paweł P.,Sagandykova, Gulyaim,Belka, Mariusz,David, Jonathan,B105,czek, Tomasz,Szafra144,ski, Krzysztof,b,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>
Josephson Current in Strongly Correlated Double Quantum Dots
Ž,itko, Rok,Lee, Minchul,Ló,pez, Rosa,Aguado, Ramó,n,Choi, Mahn-Soo American Physical Society 2010 Physical Review Letters Vol.105 No.11
<P>We study the Josephson current through a serial double quantum dot and the associated 0-? transitions which result from the subtle interplay between the superconductivity, the Kondo physics, and the interdot superexchange interaction. The competition between them is examined by tuning the relative strength ?/T(K) of the superconducting gap and the Kondo temperature, for different strengths of the superexchange coupling determined by the interdot tunneling t relative to the level broadening ?. We find strong renormalization of t, a significant role of the superexchange coupling J, and a rich phase diagram of the 0 and ?-junction regimes. In particular, when both the superconductivity and the exchange interaction compete with the Kondo physics (???(K)), there appears an island of ?' phase at large values of the superconducting phase difference.</P>
10c,í,e,ek, J.,Jane10d,ek, M.,Kraj148,á,k, T.,Strá,ská,, J.,Hru161,ka, P.,Gubicza, J.,Kim, H.S. Elsevier 2016 Acta materialia Vol.105 No.-
<P>Interstitial free steel with ultrafine-grained (UFG) structure was prepared by high-pressure torsion (HPT). The development of the microstructure as a function of the number of HPT turns was studied at the centre, half-radius and periphery of the HPT-processed disks by X-ray line profile analysis (XLPA), positron annihilation spectroscopy (PAS) and electron microscopy. The dislocation densities and the dislocation cell sizes determined by XLPA were found to be in good agreement with those obtained by PAS. The evolution of the dislocation density, the dislocation cell and grain sizes, the vacancy cluster size, as well as the high-angle grain boundary (HAGB) fraction was determined as a function of the equivalent strain. It was found that first the dislocation density saturated, then the dislocation cell size reached its minimum value and finally the grain size got saturated. For very high strains after the saturation of grain size the HAGB fraction further increased. The PAS investigations revealed that vacancies introduced by severe plastic deformation agglomerated into small clusters consisting of 9-14 vacancies. The evolution of the yield strength calculated from the microhardness as a function of strain was explained by the development of the defect structure. (C) 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.</P>
Strength enhancement of high entropy alloy HfNbTaTiZr by severe plastic deformation
10c,í,e,ek, J.,Hau161,ild, P.,Cieslar, M.,Melikhova, O.,Vlasá,k, T.,Jane10d,ek, M.,Krá,l, R.,Harcuba, P.,Luká,10d,, F.,Zý,ka, J.,Má,lek, J.,Moon, J Elsevier 2018 Journal of alloys and compounds Vol.768 No.-
<P><B>Abstract</B></P> <P>Refractory metal high entropy alloy HfNbTaTiZr with ultrafine grained structure and grain size of ≈80 nm was processed by high pressure torsion. The development of microstructure, lattice defects and mechanical properties with increasing strain was examined. Grain refinement of HfNbTaTiZr alloy deformed up to the equivalent strain <I>e</I> ≈ 50 resulted in a significant enhancement of strength while keeping sufficient ductility. However, further straining <I>e</I> > 100 led to a decrease of strength and the loss of ductility due to the decomposition of solid solution facilitated by vacancies introduced by severe plastic deformation.</P> <P><B>Highlights</B></P> <P> <UL> <LI> High entropy alloy HfNbTaTiZr was nanostructured by high pressure torsion. </LI> <LI> Grain size of 80 nm was achieved by deformation to the equivalent strain e = 5. </LI> <LI> Structure refinement resulted in remarkable enhancement of strength of the alloy. </LI> <LI> Ductility remains sufficient for good workability. </LI> <LI> Further deformation to very high strains resulted in loss of strength. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>
Synthesis and Magnetic Properties of Hematite Particles in a “Nanomedusa” Morphology
Lee, Jin Bae,Kim, Hae Jin,Lue,nik, Janez,Jelen, Andreja,Paji107,, Damir,Wencka, Magdalena,Jagli10d,i107,, Zvonko,Meden, Anton,Dolin161,ek, Janez Hindawi Limited 2014 Journal of nanomaterials Vol.2014 No.-
<P>We present the synthesis, characterization, and magnetic properties of hematite particles in a peculiar “nanomedusa” morphology. The particles were prepared from an iron-silica complex by a hydrothermal process in a solution consisting of ethyl acetate and ethanol. The particles’ morphology, structure, and chemical composition were investigated by transmission electron microscopy, powder X-ray diffraction, and scanning electron microscope equipped with an energy-dispersive X-ray spectrometer. The “hairy” particles consist of a spherical-like core of about 100 nm diameter and fibrous exterior composed of thin “legs” of 5 nm diameter grown along one preferential direction. The particles’ cores are crystalline and undergo a magnetic phase transition to a weakly ferromagnetic state at a temperature of 930 K that matches reasonably the Néel temperature of bulk hematite. However, unlike bulk hematite that undergoes Morin transition to an antiferromagnetic state around room temperature and small hematite nanoparticles that are superparamagnetic, the “nanomedusa” particles remain weakly ferromagnetic down to the lowest investigated temperature of 2 K. Each particle thus represents a nanodimensional “hairy” ferromagnet in a very broad temperature interval, extending much above the room temperature. Such high-temperature ferromagnetic nanoparticles are not frequently found among the nanomaterials.</P>
LSST: From Science Drivers to Reference Design and Anticipated Data Products
Ivezi107,, Ž,eljko,Kahn, Steven M.,Tyson, J. Anthony,Abel, Bob,Acosta, Emily,Allsman, Robyn,Alonso, David,AlSayyad, Yusra,Anderson, Scott F.,Andrew, John,P. Angel, James Roger,Angeli, George Z American Astronomical Society 2019 The Astrophysical journal Vol.873 No.2
Brigljevi107,, Boris,Ž,uvela, Petar,Liu, J. Jay,Woo, Hee-Chul,Choi, Jae Hyung Elsevier 2018 APPLIED ENERGY Vol.215 No.-
<P><B>Abstract</B></P> <P>The prominence of biofuel research is growing as the global energy policies focus on renewable energy technologies. Accurate process design and simulation is required when evaluating technological and market capabilities of large scale, novel, fuel production processes. Thermochemical decomposition, employed in various biofuel production routes (pyrolysis, liquefaction, and so on) yields complex liquid mixtures (bio-crudes) containing numerous compounds. The process simulation of such processes must accurately represent the physical, thermodynamic and chemical properties of bio-crudes, while reducing complexity to a point where it can be handled by a process simulator in a time effective manner. In this work, a software employing automated modelling of bio-crudes based on raw experimental data, has been developed. The program output is a ready-to-use reduced mixture, including all product phases and in mass balance with the Proximate and Ultimate analyses of the feedstock biomass material. As there are many approaches to bio-crude modelling, the novelty of this method lies in the combination of the minimization of the number of components needed and the minimization of the level of artificiality introduced in the system. The automation of the method allowed for fast reduction and optimization of seven experimental data sets which were then validated by process simulation.</P> <P><B>Highlights</B></P> <P> <UL> <LI> A method utilizing experimental data and producing a reduced mixture was developed. </LI> <LI> Software solution was developed for method automation. </LI> <LI> Results were tested in Aspen and validated against seven experimental datasets. </LI> <LI> Swift and accurate reduced representation of complex mixtures was produced. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>