Implicit two-phase solvation model as a tool to assess conformation and energetics of proteins in membrane-mimetic media

 A heterogeneous implicit membrane-mimetic model is applied to simulations of membrane proteins. The model employs atomic solvation parameters for gas–water and gas–cyclohexane transfer. It is used to analyze structure, energetics, and orientation with respect to the bilayer of two polypeptides with different modes of membrane binding – hydrophobic segment of human glycophorin A (GpA) and cytotoxin II from Naja naja oxiana snake venom (CTX). The native state of GpA represents a transmembrane (TM) α helix, while CTX is a water-soluble protein, which is able to interact with the cell membrane. The conformational space of the polypeptides was explored in Monte Carlo simulations. The results show that the most stable conformers of GpA represent a TM α helix. They are additionally stabilized by an applied TM voltage. The results also show that CTX inserts with its three loops, does not cross the hydrophobic layer, and stays partially immersed in the membrane. This agrees well with the experimental data, thus confirming the validity of the solvation model. Received: 13 June 2000 / Accepted: 15 September 2000 / Published online: 19 January 2001     

均匀带电圆盘的静电势问题

讨论了均匀带电圆盘静电势问题的两种解法，即延拓法和方程法，澄清了延拓法求解中的一些错误。     

一类非线性多重调和方程△~mu=f(|x|,u,|u|)的正整解

本文建立了一类Ｒｎ（ｎ≥３）中非线性多重调和方程△~ｍｕ＝ｆ（|ｘ|，ｕ，|(ｕ|）（ｍ≥２）正 的径向对称整体解的存在性定理，并给出了解的有关性质，推广了文［１］－［４］的有关结果．     

Anisotropy of electron structure at InAs(1 1 1) surfaces by laser pump-and-probe photoemission spectroscopy

The electronic structure and the electron dynamics of the clean InAs(1 1 1)A 2 × 2 and the InAs(1 1 1)B 1 × 1 surfaces have been studied by laser pump-and-probe photoemission spectroscopy. Normally unpopulated electron states above the valence band maximum (VBM) are filled on the InAs(1 1 1)A surface due to the conduction band pinning above the Fermi level (E_F). Accompanied by the downward band banding alignment, a charge accumulation layer is confined to the surface region creating a two dimensional electron gas (2DEG). The decay of the photoexcited carriers above the conduction band minimum (CBM) is originated by bulk states affected by the presence of the surface. No occupied states were found on the InAs(1 1 1)B 1 × 1 surface. This fact is suggested to be due to the surface stabilisation by the charge removal from the surface into the bulk. The weak photoemission intensity above the VBM on the (1 1 1)B surface is attributed to electron states trapped by surface defects. The fast decay of the photoexcited electron states on the (1 1 1)A and the (1 1 1)B surfaces was found to be τ_1 1 1 A ? 5 ps and τ_1 1 1 B ?  4 ps, respectively. We suggest the diffusion of the hot electrons into the bulk is the decay mechanism.     

新型MIp~+-Al_(0.3)Ga_(0.7)As/p-n-n~+-GaAs太阳电池的设计与I-V特性理论分析

为充分利用太阳光的短波部分,将AlxGa1-xAs设计为电池的又一个光伏工作层,并引入固定负电荷,建立界面感应势垒,形成MIp -AlGaAs感应结,有效降低界面对光生电子的复合。以制作工艺简单的p -AlGaAs／p-GaAs界面,将感应结与p／n-GaAs部分连接起来,构成新型高效率复合结构MIp -Al0.3Ga0.7As／p-n-n -GaAs太阳电池。其I-V特性理论研究绐果表明,选择合适的负电荷面密度数和Al0.3Ga0.7As层的掺杂浓度,即:建立合适高度的感应势垒,可显著降低界面复合速度近8个数量级。优化设计得到的整个电池的效率为31.5％,较传统的窗口层电池有明显提高。     

On Harmonic Majorization of the Martin Function at Infinity in a Cone

This paper shows that some characterizations of the harmonic majorization of the Martin function for domains having smooth boundaries also hold for cones.     

K-原子能移和宽度的唯象分析

尝试用Woods-Saxon形式的光学势来分析K原子，通过拟合一系列K原子数据，得到了一套最佳光学势参数. 把得到的这套光学势和前人的其它几种光学势在接近核表面处作了比较，发现他们彼此符合得很好. 另外，与核子-核势相比较，对于虚部势，K-核的Woods-Saxon势与核子-核的很相似，但是对于实部，K-核势要更深更窄一些.     

Influence of the way of preparing vanadium phosphorus oxide (VPO) precursor and introducing multi-additives on the reaction performance

Spatial patterns of the uncatalyzed bromate – catechol – sulfuric acid system in a thin fluid layer were observed. A mixture of dots, strips and circles was formed by interaction of chemical reaction, diffusion and hydrodynamic instabilities.     

Analytic and harmonic maps into a topological space

The relationship between the harmonicity and analyticity of a continuous map from the open unit disc to the underlying space of a real algebra is investigated.     

Derivation of shell effects and magic numbers in metal clusters by the application of Strutinsky's method to the Clemenger–Nilsson and q‐deformed 3‐D harmonic oscillator models

Strutinsky's standard averaging method is applied to metal clusters described by two different potentials—Clemenger–Nilsson (CN) and q‐deformed 3‐D (Q3D) harmonic oscillator (HO). In addition, a new approximate fitting formula—of the liquid drop model type—is derived for the smooth part of the energy. The results obtained for the oscillating part of the energy (shell correction term) with the two cluster potentials through the two averaging methods are compared and discussed. It is found that with both CN and Q3D HO potentials the standard and approximate methods give similar results for clusters with a large number of particles, whereas for smaller clusters significant differences appear. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002