混沌振子系统周期解几何特征量分析与微弱周期信号的定量检测

提出了一种对微弱周期信号的定量检测方法.分析混沌振子系统在大尺度周期状态下的相对稳定输出时,发现了混沌振子系统输出周期解的平均面积是一个比较稳定的几何特征量.该几何特征量与待测信号幅值之间存在比较稳定的单调递增关系.在一定的参数条件下,几何特征量精度可达到10^-6V².利用混沌系统对随机噪声信号的免疫性和对微弱周期信号的敏感性,进一步建立了微弱周期信号的定量检测方法.仿真实验表明,随着待检测幅度的增加,在保证检测精度的同时,抗噪性能也随之增强. 关键词： 混沌振子系统 大尺度周期相态 周期解的几何特征量 微弱周期信号的定量检测     

A new electronically deficient atropisomeric diphosphine ligand (S)-CF3O-BiPhep and its application in asymmetric hydrogenation

A new electronically deficient atropisomeric diphosphine ligand (S)-CF₃O-BiPhep was synthesized from 1-bromo-3-(trifluoromethoxy)benzene in high yield. The key steps included oxidative coupling with anhydrous ferric chloride and optical resolution by (+)-DMTA. The ligand afforded high performance for Ir-catalyzed asymmetric hydrogenation of quinolines with ee up to 92% and TON up to 25,000. It was also successfully applied to the Pd-catalyzed asymmetric hydrogenation of simple indoles with ee up to 87% and Rh-catalyzed asymmetric 1,4-addition of phenylboronic acid to 2-cyclohexenone with 97% ee.     

Why calcium inhibits magnesium-dependent enzyme phosphoserine phosphatase? A theoretical study

Mechanisms for the formation of the Schiff base from acetaldehyde and butylamine, glycine and phosphatidylethanolamine based on Dmol3/DFT calculations were realized. For the case of phosphatidylethanolamine, calculations were done under periodic boundary conditions, in an amine-phospholipid monolayer model with two molecules of phosphatidylethanolamine by cell. All models contained explicit aqueous solvent. In the three cases, a neutral amino group is used to model the nucleophilic attack on the carbonyl group of acetaldehyde, and water molecules form hydrogen bond networks. These networks were involved in the reactions by performing as proton-transfer carriers, important in some steps of reactions, and stabilizing reaction intermediates. In all the studied reactions, they take place in two steps, namely: (1) formation of a carbinolamine and (2) its dehydration to the Schiff base, being the dehydration the rate-determining step of the process, consistent with available experimental evidence for similar reactions. The main difference between the studied reactions is found in the value for relative free energy for the intermediates and transition states in the second step; these values are lower in the cases of glycine and phosphatidylethanolamine in comparison with butylamine, due the influence of their molecular environments. Based on the results, the aminophospholipid surface environment and carboxylic group of glycine may boost Schiff base formation via a neighboring catalyst effect.     

Control the self-assembly of fluorenone-based polycatenars by tuning chain length

Using Suzuki coupling reactions as key steps, a series of fluorenone-based polycatenars, consisting of a central 2,7-diphenyl-9-fluorenone core connected with the 3,4,5-trialkoxybenzoate unit via –COO- linkage at each side have been synthesized. Upon elongation of the terminal alkyl chain, these compounds self-assembled into mesophase sequence of Col_hex/p6mm - Cub_I/$\mathit{Pm}\overline{3}n$ in solid states as well as organogels with interesting morphologies varied from 3D helical fibers to spherical structures in solvents.     

Fermion Tunnels of Cylindrical Symmetric Black Hole and?the?Corrected Entropy

Using the method proposed by Banerjee and Majhi, we researched fermion tunneling from cylindrical symmetric black hole, and obtained the correctional entropy. In our work, we first prove that the ratios of the wave function’s components are constants near the horizon, so the reasonable action form of the Dirac equation can then be gotten. From the method beyond semiclassical approximation, we finally calculate the Hawking temperature and correctional entropy.     

Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics

We present a method to identify small molecule ligand binding sites and poses within a given protein crystal structure using GPU-accelerated Hamiltonian replica exchange molecular dynamics simulations. The Hamiltonians used vary from the physical end state of protein interacting with the ligand to an unphysical end state where the ligand does not interact with the protein. As replicas explore the space of Hamiltonians interpolating between these states, the ligand can rapidly escape local minima and explore potential binding sites. Geometric restraints keep the ligands from leaving the vicinity of the protein and an alchemical pathway designed to increase phase space overlap between intermediates ensures good mixing. Because of the rigorous statistical mechanical nature of the Hamiltonian exchange framework, we can also extract binding free energy estimates for all putative binding sites. We present results of this methodology applied to the T4 lysozyme L99A model system for three known ligands and one non-binder as a control, using an implicit solvent. We find that our methodology identifies known crystallographic binding sites consistently and accurately for the small number of ligands considered here and gives free energies consistent with experiment. We are also able to analyze the contribution of individual binding sites to the overall binding affinity. Our methodology points to near term potential applications in early-stage structure-guided drug discovery.     

Approximate chemical analysis of volcanic glasses using Raman spectroscopy

The effect of chemical composition on the Raman spectra of a series of natural calcalkaline silicate glasses has been quantified by performing electron microprobe analyses and obtaining Raman spectra on glassy filaments (~450 µm) derived from a magma mingling experiment. The results provide a robust compositionally‐dependent database for the Raman spectra of natural silicate glasses along the calcalkaline series. An empirical model based on both the acquired Raman spectra and an ideal mixing equation between calcalkaline basaltic and rhyolitic end‐members is constructed enabling the estimation of the chemical composition and degree of polymerization of silicate glasses using Raman spectra. The model is relatively insensitive to acquisition conditions and has been validated using the MPI‐DING geochemical standard glasses 1 as well as further samples. The methods and model developed here offer several advantages compared with other analytical and spectroscopic methods such as infrared spectroscopy, X‐ray fluorescence spectroscopy, electron and ion microprobe analyses, inasmuch as Raman spectroscopy can be performed with a high spatial resolution (1 µm²) without the need for any sample preparation as a nondestructive technique. This study represents an advance in efforts to provide the first database of Raman spectra for natural silicate glasses and yields a new approach for the treatment of Raman spectra, which allows us to extract approximate information about the chemical composition of natural silicate glasses using Raman spectroscopy. We anticipate its application in handheld in situ terrestrial field studies of silicate glasses under extreme conditions (e.g. extraterrestrial and submarine environments). © 2015 The Authors Journal of Raman Spectroscopy Published by John Wiley & Sons Ltd     

Hydrothermal synthesis and electrochemical performance of Fe-doped Co hydroxide electrode materials

Journal of Solid State Electrochemistry - In order to meet the growing energy demand, it is of great significance to develop high-performance electrochemical energy storage materials. In this...     

Responsive hyperbranched poly(formyl-1,2,3-triazole)s toward quadruple-modal information security protection

Science China Chemistry - Secrecy has received tremendous attention in modern information society. Innovative polymer-based fluorescent materials with multiple mode emission are quite desirable to...