A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge

As part of the SAMPL5 blinded experiment, we computed the absolute binding free energies of 22 host–guest complexes employing a novel approach based on the BEDAM single-decoupling alchemical free energy protocol with parallel replica exchange conformational sampling and the AGBNP2 implicit solvation model specifically customized to treat the effect of water displacement as modeled by the Hydration Site Analysis method with explicit solvation. Initial predictions were affected by the lack of treatment of ionic charge screening, which is very significant for these highly charged hosts, and resulted in poor relative ranking of negatively versus positively charged guests. Binding free energies obtained with Debye–Hückel treatment of salt effects were in good agreement with experimental measurements. Water displacement effects contributed favorably and very significantly to the observed binding affinities; without it, the modeling predictions would have grossly underestimated binding. The work validates the implicit/explicit solvation approach employed here and it shows that comprehensive physical models can be effective at predicting binding affinities of molecular complexes requiring accurate treatment of conformational dynamics and hydration.     

Structural,optical and electrical properties of undoped and Si-doped AlxGa1−xN thin films on Si (1 1 1) substrate grown by PA-MBE

We have studied the structural properties of undoped and Si-doped Al_xGa_1?xN/GaN/AlN on Si (1 1 1) substrate prepared by plasma-assisted molecular beam epitaxy (PA-MBE) using high-resolution X-ray diffraction (HR-XRD) and atomic force microscopy (AFM). In comparison with undoped AlGaN, the roughness and dislocation density on the surface of the AlGaN layer decrease with Si doping. Full width half maximum (FWHM) of the undoped and Si-doped samples were equal to 0.69° and 0.52°, respectively. This indicates that the Si doping improves the crystalline quality of the Al_xGa_1?xN layer compared with the undoped one. Raman scattering measurement reveals that the optical phonon modes of A₁(LO) and E₂(H) of the AlGaN show a one-mode and two-modes behavior, respectively. The Fourier-transform infrared reflectance (FTIR) investigation confirms the one-mode (two-mode) behavior of the LO (TO) phonon in our samples. This is in good agreement with Raman measurement. Finally, the barrier height (Φ_B) of undoped and Si-doped Al_xGa_1?xN samples was found to be 0.86 and 0.74 eV, respectively.     

在不同温度下球墨鑄铁的冲击性能

本文描述高温冲击实验的技术,以及由-85℃至1070℃的铸态和锻造后的球墨铸铁的冲击性能。研究结果找到了基体主要为铁素体的球墨铸铁的两个变脆温度范围(-20℃以下和550℃至700℃之间)和一个比较具有韧性的温度范围(850℃与1050℃之间)。在这些温度范围内,曾考查试样的断口情况和断裂时的弯曲角度,并与其基体组织的变化相联系,进行讨论。最后,本文指出研究结果在球墨铸铁的应用上所起的作用,以及在球墨铸铁热加工时对于选择热加工温度的意义。     

Synthesis and Reactions of Some New Pyrrolylfuro[2,3‐d]Pyrimidines and Pyrrolopyrazinofuropyrimidines

5‐Amino‐4‐methyl‐2‐phenyl‐6‐substitutedfuro[2,3‐d]pyrimidines ( 2a‐c ) were reacted with 2,5‐dimethoxytetrahydrfuran to afford the pyrrolyl derivatives 3a‐c . Compound 3a was chosen as intermediate for the synthesis of poly fused heterocycles incorporated furopyrimidines moiety 4–11 . Some of the synthesized compounds were screened for their antibacterial and antifungal activities.     

Studies on photoinduced effects in pulse-electrodeposited Ag/Hg-1212/CdSe hetero-nanostructures

Metal/superconductor/semiconductor (Ag/Hg-1212/CdSe) hetero-nanostructures have been fabricated using pulse-electrodeposition technique and are characterized by X-ray diffraction (XRD), full-width at half-maximum (FWHM) and scanning electron microscopy (SEM) studies. The junction capacitance of Ag/Hg-1212, Hg-1212/CdSe and Ag/Hg-1212/CdSe heterojunctions is measured in dark and under laser irradiation at room temperature. The nature of the junction formed and built-in-junction potentials were determined. The increase in carrier concentration across the junction due to photo-irradiation has been observed.     

Effect of laser irradiation of C-V characteristics of electrodeposited Ag/Tl-2223/CdSe hetero-nanostructures

One of the innovative technological directions for the high-temperature superconductors has been persued by fabricating the heteroepitaxial multilayer structures such as superconductor-semiconductor heterostructures. In the present investigation, metal/superconductor/semiconductor (Ag/Tl-2223/CdSe) hetero-nanostructures have successfully been fabricated using dc electrodeposition technique and were characterized by X-ray diffraction (XRD), full-width at half-maximum (FWHM) and scanning electron microscopy (SEM) studies. The measurement of junction capacitance as a function of biasing voltage was used for the estimation of junction built-in-potential (V _D) and to study the charge distribution in a heterojunction. The Mott-Schottky plots were measured for each junction in dark and under the photo-irradiation. The effect of laser irradiation on C-V characteristics of hetero-nanostructure has been studied.     

A molecular dynamics method for simulations in the canonical ensemble

A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of interest consists of N particles (f degrees of freedom), to which an external, macroscopic variable and its conjugate momentum are added. This device allows the total energy of the physical system to fluctuate. The equilibrium distribution of the energy coincides with the canonical distribution both in momentum and in coordinate space. The method is tested for an atomic fluid (Ar) and works well.     

The shear modulus of the human vocal fold in a transverse direction

The aim of this study was to measure the shear modulus of the vocal fold in a human hemilarynx, such that the data can be related to direction of applied stress and anatomical context. Dynamic spring rate data were collected using a modified linear skin rheometer using human hemilarynges, and converted to estimated shear modulus via application of a simple shear model. The measurement probe was attached to the epithelial layer of the vocal fold cover using suction. A sinusoidal force of 3g was applied to the epithelium, and the resultant displacement logged at a rate of 1kHz. Force measurement accuracy was 20microg and position measurement accuracy was 4microm. The force was applied in a transverse direction at the midmembranous point between the vocal process and the anterior commissure. The shear modulus of the three female vocal folds ranged from 814 to 1232Pa. The shear modulus of the three male vocal folds ranged from 1021 to 1796Pa. These data demonstrate that it is possible to obtain estimates for the shear modulus of the vocal fold while preserving anatomical context. The modulus values reported here are higher than those reported using parallel plate rheometry. This is to be expected as the tissue is attached to surrounding structures, and is under natural tension.     

On the Discrete Hardy Inequality

Necessary and sufficient conditions for the boundedness of thediscrete Hardy operator of the form , from to when 0 < q < 1 <p , is given.