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981.
982.
Lee JH Lee Y Ryu H Kang DW Lee J Lazar J Pearce LV Pavlyukovets VA Blumberg PM Choi S 《Journal of computer-aided molecular design》2011,25(4):317-327
The transient receptor potential vanilloid subtype 1 (TRPV1) is a non-selective cation channel composed of four monomers with
six transmembrane helices (TM1–TM6). TRPV1 is found in the central and peripheral nervous system, and it is an important therapeutic
target for pain relief. We describe here the construction of a tetrameric homology model of rat TRPV1 (rTRPV1). We experimentally
evaluated by mutational analysis the contribution of residues of rTRPV1 contributing to ligand binding by the prototypical
TRPV1 agonists, capsaicin and resiniferatoxin (RTX). We then performed docking analysis using our homology model. The docking
results with capsaicin and RTX showed that our homology model was reliable, affording good agreement with our mutation data.
Additionally, the binding mode of a simplified RTX (sRTX) ligand as predicted by the modeling agreed well with those of capsaicin
and RTX, accounting for the high binding affinity of the sRTX ligand for TRPV1. Through the homology modeling, docking and
mutational studies, we obtained important insights into the ligand-receptor interactions at the molecular level which should
prove of value in the design of novel TRPV1 ligands. 相似文献
983.
Lateral force microscopy (LFM) is an application of atomic force microscopy (AFM) to sense lateral forces applied to the AFM probe tip. Recent advances in tissue engineering and functional biomaterials have shown a need for the surface characterization of their material and biochemical properties under the application of lateral forces. LFM equipped with colloidal probes of well-defined tip geometries has been a natural fit to address these needs but has remained limited to provide primarily qualitative results. For quantitative measurements, LFM requires the successful determination of the lateral force or torque conversion factor of the probe. Usually, force calibration results obtained in air are used for force measurements in liquids, but refractive index differences between air and liquids induce changes in the conversion factor. Furthermore, in the case of biochemically functionalized tips, damage can occur during calibration because tip-surface contact is inevitable in most calibration methods. Therefore, a nondestructive in situ lateral force calibration is desirable for LFM applications in liquids. Here we present an in situ hydrodynamic lateral force calibration method for AFM colloidal probes. In this method, the laterally scanned substrate surface generated a creeping Couette flow, which deformed the probe under torsion. The spherical geometry of the tip enabled the calculation of tip drag forces, and the lateral torque conversion factor was calibrated from the lateral voltage change and estimated torque. Comparisons with lateral force calibrations performed in air show that the hydrodynamic lateral force calibration method enables quantitative lateral force measurements in liquid using colloidal probes. 相似文献
984.
Park H Jeon JY Kim SY Jeong DG Ryu SE 《Journal of computer-aided molecular design》2011,25(5):469-475
Mitogen-activated protein kinase phosphatase-1 (MKP-1) has proved to be an attractive target for the development of therapeutics
for the treatment of cancer. We report the first example for a successful application of the structure-based virtual screening
to identify the novel inhibitors of MKP-1. It is shown that the efficiency of virtual screening can be enhanced significantly
by the incorporation of a new solvation energy term in the scoring function. The newly found inhibitors have desirable physicochemical
properties as a drug candidate and reveal a moderate potency with IC50 values ranging from 20 to 50 μM. Therefore, they deserve a consideration for further development by structure–activity relationship
studies to optimize the inhibitory activities. Structural features relevant to the stabilization of the inhibitors in the
active site of MKP-1 are discussed in detail. 相似文献
985.
Bak Yu-Rim Kim Gyeong-Ok Hwang Moon-Jin Cho Kwon-Koo Kim Ki-Won Ryu Kwang-Sun 《Journal of Sol-Gel Science and Technology》2011,58(2):518-523
The incorporation of nano-crystalline semiconductors with novel kinds of ordered microstructure is a very important area of
research in the field of dye sensitized solar cells. A sol–gel method involving hydrolysis of titanium isopropoxide was used
to form TiO2 nanoparticles on the surface of SiO2 spheres. In this process, 1, 5, or 10 wt% of SnCl2.2H2O was added to the sol–gel solution. To prepare TiO2/SnO2 nanoparticles with a half hollow sphere structure, SiO2 was removed with NaOH solution. The crystal phase, crystal shape, and surface properties of the metal oxide nanocrystals
were studied by x-ray diffraction and scanning electron microscopy. The photovoltaic performance of the TiO2/SnO2 nanoparticles with half hollow sphere structures was measured. The dye sensitized solar cell using nanoporous TiO2 as electrode materials exhibits an overall conversion efficiency of 7.36% with a light intensity of 100 mW/cm2. The short circuit photocurrent (Isc), open circuit photovoltage (Voc), and conversion efficiency (η) of these solar cells were improved over conventional materials. 相似文献
986.
A double Sonogashira-type coupling reaction between aryl bromides and alkynes using a catalytic Pd/XPhos (2-dicyclohexylphosphino-2',4',6'-triisopropylbiphenyl) system was introduced as an efficient method for the synthesis of shape-persistent macrocycles (SPMs). This approach is advantageous in the synthesis of SPMs with a single pyridine unit. 相似文献
987.
Yoon JH Ryu DW Choi SY Kim HC Koh EK Tao J Hong CS 《Chemical communications (Cambridge, England)》2011,47(37):10416-10418
A 1D Mo(V)Mn(III) chain compound balanced by {Fe[HC(3,5-Me(2)pz)(3)](2)}(2+) dications was prepared. This complex displays a typical single-chain magnet character associated with the Mo(V)Mn(III) chain and a spin crossover phenomenon arising from cationic Fe(II) subunits. The spin crossover behavior tends to slightly affect single-chain magnetic properties at low temperature. 相似文献
988.
Junyoung Mun Taeeun Yim Sunhyung Jurng Jang-Hoon Park Sang-Young Lee Ji Heon Ryu Young Gyu Kim Seung M. Oh 《Electrochemistry communications》2011,13(11):1256-1259
The feasibility of a pyrrolidinium-based room-temperature ionic liquid (RTIL) as the solvent for lithium-ion batteries is tested by analyzing its intercalation behavior and thermal stability. The RTIL-cations are intercalated into a graphitic carbon and a part of them are irreversibly trapped inside the graphene layers. These trapped cations block Li+ intercalation to give only a marginal capacity. In contrast, such a cation insertion/trapping is absent in two non-graphitic carbons; hard carbon and soft carbon. A stable cycle performance with a Li+ insertion capacity of about 200 mAh g− 1 is attained. The absence of RTIL-cation insertion is evidenced by the cyclic voltammograms and Raman spectra. A calorimetric study reveals that this RTIL has a higher thermal stability and less reactivity with lithiated carbons as compared with the carbonate-based solvent. The use of this RTIL solvent for the non-graphitic carbons seems to be feasible. 相似文献
989.
Do-Hwan Kim Jeong Ho Ryu Sung-Yong Cho 《Applied Physics A: Materials Science & Processing》2011,102(1):79-83
SiAlON:Eu2+ green phosphor was successfully synthesized by solid-state synthesis for application to white-LED. The phase development,
microstructure, photoluminescence and thermal quenching properties were investigated in detail. The prepared SiAlON:Eu2+ green phosphor had a rod-like morphology with a uniform particle distribution in length. The SiAlON:Eu2+ green phosphor absorbed a broad UV–Vis spectral region and showed a single intense broadband emission near 540 nm. The prepared
SiAlON:Eu2+ green phosphor showed superior thermal quenching properties compared to silicate green phosphor. The light emitting properties
of white-LED prepared by SiAlON:Eu2+ as green phosphor was investigated. The white-LED using the prepared SiAlON:Eu2+ green phosphor exhibited good optical stability in high driving currents compared to silicate phosphor. 相似文献
990.
The energy barrier of a magnetic domain wall trapped at a defect is measured experimentally. When the domain wall is pushed by an electric current and/or a magnetic field, the depinning time from the barrier exhibits perfect exponential distribution, indicating that a single energy barrier governs the depinning. The electric current is found to generate linear and quadratic contributions to the energy barrier, which are attributed to the nonadiabatic and adiabatic spin-transfer torques, respectively. The adiabatic spin-transfer torque reduces the energy barrier and, consequently, causes depinning at lower current densities, promising a way toward low-power current-controlled magnetic applications. 相似文献