Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs)

We present results of molecular dynamics simulations of fully hydrated DMPC bilayers performed on graphics processing units (GPUs) using current state-of-the-art non-polarizable force fields and a local GPU-enabled molecular dynamics code named FEN ZI. We treat the conditionally convergent electrostatic interaction energy exactly using the particle mesh Ewald method (PME) for solution of Poisson's Equation for the electrostatic potential under periodic boundary conditions. We discuss elements of our implementation of the PME algorithm on GPUs as well as pertinent performance issues. We proceed to show results of simulations of extended lipid bilayer systems using our program, FEN ZI. We performed simulations of DMPC bilayer systems consisting of 17,004, 68,484, and 273,936 atoms in explicit solvent. We present bilayer structural properties (atomic number densities, electron density profiles), deuterium order parameters (S(CD)), electrostatic properties (dipole potential, water dipole moments), and orientational properties of water. Predicted properties demonstrate excellent agreement with experiment and previous all-atom molecular dynamics simulations. We observe no statistically significant differences in calculated structural or electrostatic properties for different system sizes, suggesting the small bilayer simulations (less than 100 lipid molecules) provide equivalent representation of structural and electrostatic properties associated with significantly larger systems (over 1000 lipid molecules). We stress that the three system size representations will have differences in other properties such as surface capillary wave dynamics or surface tension related effects that are not probed in the current study. The latter properties are inherently dependent on system size. This contribution suggests the suitability of applying emerging GPU technologies to studies of an important class of biological environments, that of lipid bilayers and their associated integral membrane proteins. We envision that this technology will push the boundaries of fully atomic-resolution modeling of these biological systems, thus enabling unprecedented exploration of meso-scale phenomena (mechanisms, kinetics, energetics) with atomic detail at commodity hardware prices.     

Synthesis of substituted acetylenes, aryl-alkyl ethers, 2-alkene-4-ynoates and nitriles using heterogeneous mesoporous Pd-MCM-48 as reusable catalyst

Pd-MCM-48 has been employed as a heterogeneous catalyst for the synthesis of substituted acetylenes via Sonogashira reactions under copper and amine-free reaction conditions. In addition, the catalyst exhibited excellent regioselectivity for primary alcohols towards C-O coupling leading to formation of alkyl-aryl ethers in high yields. A green procedure for the stereoselective synthesis of 2-alkene-4-ynoates and nitriles from the reactions of vic-(E)-diiodoalkenes with activated alkenes has also been demonstrated using Pd-MCM-48 catalyst. The catalyst was easily recovered from the reaction mixture by filtration and reused for at least six times with minimal loss of activity.     

Synthesis, spectroscopic characterization, DFT studies and biological assays of a novel gold(I) complex with 2-mercaptothiazoline

A new gold(I) complex with 2-mercaptothiazoline (MTZ) with the coordination formula [AuCN(C₃H₅NS₂)] was synthesized and characterized by chemical and spectroscopic measurements, DFT studies and biological assays. Infrared (IR) and ¹H, ¹³C and ¹⁵N nuclear magnetic resonance (NMR) spectroscopic measurements indicate coordination of the ligand to gold(I) through the nitrogen atom. Studies based on DFT confirmed nitrogen coordination to gold(I) as a minimum of the potential energy surface with calculations of the hessians showing no imaginary frequencies. Thermal decomposition starts at temperatures near 160 °C, leading to the formation of Au⁰ as the final residue at 1000 °C. The gold(I) complex with 2-mercaptothiazoline (Au-MTZ) is soluble in dimethyl sulfoxide (DMSO), and is insoluble in water, methanol, ethanol, acetonitrile and hexane. The antibacterial activities of the Au-MTZ complex were evaluated by an antibiogram assay using the disc diffusion method. The compound showed an effective antibacterial activity against Staphylococcus aureus (Gram-positive) and Escherichia coli and Pseudomonas aeruginosa (Gram-negative) bacterial cells. Biological analysis for evaluation of the cytotoxic effect of the Au-MTZ complex was performed using HeLa cells derived from human cervical adenocarcinoma. The complex presented a potent cytotoxic activity, inducing 85% of cell death at a concentration of 2.0 μmol L⁻¹.     

基于微流控芯片的色谱系统的研究进展及其应用

近年来,基于微流控芯片的色谱技术研究取得了快速发展。本文对微流控芯片上色谱柱的加工方法、泵阀驱动控制装置的设计、集成及联用色谱系统的研制及其应用等方面予以综述,涉及文献66篇。     

基于样本评价的广义数据包络分析方法

传统DEA方法是一种依据自评体系评价的方法,而无法自主选择参照系.为了解决DEA方法可以同时依据自评体系和其它参照系进行评价问题,首先给出了广义DEA有效的概念.然后,给出了一类基于样本单元评价的广义数据包络分析模型,包括面向输入的广义DEA模型、面向输出的广义DEA模型以及加性广义DEA模型.最后,分析了上述这些模型与传统DEA模型之间的关系,探讨了广义DEA有效与相应多目标规划Pareto有效之间的关系,并给出了决策单元的投影性质以及决策单元的有效性排序方法.     

Stereospecific synthesis and redox properties of ruthenium(II) carbonyl complexes bearing a redox-active 1,8-naphthyridine unit

Two stereoisomers of cis-[Ru(bpy)(pynp)(CO)Cl]PF₆ (bpy = 2,2′-bipyridine, pynp = 2-(2-pyridyl)-1,8-naphthyridine) were selectively prepared. The pyridyl rings of the pynp ligand in [Ru(bpy)(pynp)(CO)Cl]⁺ are situated trans and cis, respectively, to the CO ligand. The corresponding CH₃CN complex ([Ru(bpy)(pynp)(CO)(CH₃CN)]²⁺) was also prepared by replacement reactions of the chlorido ligand in CH₃CN. Using these complexes, ligand-centered redox behavior was studied by electrochemical and spectroelectrochemical techniques. The molecular structures of pynp-containing complexes (two stereoisomers of [Ru(bpy)(pynp)(CO)Cl]PF₆ and [Ru(pynp)₂(CO)Cl]PF₆) were determined by X-ray structure analyses.     

周期性多孔材料等效剪切模量与尺寸效应研究

提出了以圆筒扭转力学模型为基础, 预测周期性多孔材料等效剪切模量及其研究尺寸效 应的一种简单有效计算方法. 以方形孔和圆形孔两种典型多孔材料为例进行了数值计算求解; 同时, 建立了几何参数随体胞尺寸缩放因子$n$的解析关系, 证明了两种构型的周期性多孔材 料的等效剪切模量均随尺寸缩放因子$n$的增大而减小. 当$n \to \infty $时, 即体胞尺寸相对整体结构无限小时, 多孔材料的等效剪切模量趋近收敛于一个恒定值; 当体胞的材料体分比增大时, 多孔材料等效剪切模量也随之增大. 此外, 依据周 期性多孔材料的结构对称特性, 使用体胞子结构有限元计算模型进行等效剪切模量及其尺寸 效应的预测, 极大地提高了计算效率.     

一种免装配微惯性测量单元的研制与开发

以柔性材料和高精度六面体作为惯性传感器的安装载体和基准,设计了一种免装配、安装误差小、体积小、功耗低且便于标定的微惯性测量单元。给出了安装误差小角度前提下的传感器的测量方程和标定方法;利用微控制器的并行工作机制,提出了一种快速有效的基于均值滤波和FIR滤波的组合滤波方案。实验结果表明:MIMU可以100 Hz的频率更新测量输出,加速度测量噪声小于2.5 mg、测量误差小于0.8 mg,旋转角速度测量噪声小于0.15 o/s、测量误差小于0.2 o/s,可满足微小型惯性导航系统的功耗、体积、测量精度和响应速度的应用需求。     

多复变中正规权Zygmund空间上的几个性质

本文讨论了多复变中单位球上正规权Zygmund空间Z_μ(B)的一些性质.首先给出了Z_μ(B)函数的一种积分表示,接着证明了Z_μ(B)是正规权Bergman空间A_v~1(B)的对偶空间,其对偶对按如下形式给出:■,其中v(p)=(1-ρ~2)~(β+1)μ~(-1)(ρ)(0≤ρ<1)并且β>max{0,b-1}.最后作为积分表示和对偶的一个应用,作者给出了Z_μ(B)中每个函数的一个原子分解.