三阶泛函微分方程的周期解的存在性

本文利用重合度理论研究了一类三阶泛函微分方程方程的2π-周期解的问题,获得了该方程存在2π-周期解的若干新结论,改进推广了有关文献中的已有结果．     

Evolution of physics-based methodology for exploring the conformational energy landscape of proteins

The evolution of our physics-based computational methods for determining protein conformation without the introduction of secondary-structure predictions, homology modeling, threading, or fragment coupling is described. Initial use of a hard-sphere potential captured much of the structural properties of polypeptide chains, and subsequent more refined force fields, together with efficient methods of global optimization provide indications that progress is being made toward an understanding of the interresidue interactions that underlie protein folding.     

Are accurate computations of the 13C′ shielding feasible at the DFT level of theory?

The goal of this study is twofold. First, to investigate the relative influence of the main structural factors affecting the computation of the ¹³C′ shielding, namely, the conformation of the residue itself and the next nearest‐neighbor effects. Second, to determine whether calculation of the ¹³C′ shielding at the density functional level of theory (DFT), with an accuracy similar to that of the ¹³C^α shielding, is feasible with the existing computational resources. The DFT calculations, carried out for a large number of possible conformations of the tripeptide Ac‐G XY ‐NMe, with different combinations of X and Y residues, enable us to conclude that the accurate computation of the ¹³C′ shielding for a given residue X depends on the: (i) (?,ψ) backbone torsional angles of X ; (ii) side‐chain conformation of X ; (iii) (?,ψ) torsional angles of Y ; and (iv) identity of residue Y . Consequently, DFT‐based quantum mechanical calculations of the ¹³C′ shielding, with all these factors taken into account, are two orders of magnitude more CPU demanding than the computation, with similar accuracy, of the ¹³C^α shielding. Despite not considering the effect of the possible hydrogen bond interaction of the carbonyl oxygen, this work contributes to our general understanding of the main structural factors affecting the accurate computation of the ¹³C′ shielding in proteins and may spur significant progress in effort to develop new validation methods for protein structures. © 2013 Wiley Periodicals, Inc.     

氢链系统中的非线性问题

考虑氢原子之间的非谐相互作用,分别用代数方法和变分法求得氢链系统中扭结与反扭结孤波解,解的特点是在非谐项的影响下,正孤波与反孤波不再对称,从而解释了实验中观察到的冰分子中L缺陷和D缺陷的对称性破缺现象,进一步的计算表明,由于非谐项的存在,正孤波与反孤波携带的能量也失去对称性,且代数方法和变分法给出一致的结果.     

A new force field (ECEPP-05) for peptides, proteins, and organic molecules

Parametrization and testing of a new all-atom force field for organic molecules and peptides with fixed bond lengths and bond angles are described. The van der Waals parameters for both the organic molecules and the peptides were taken from J. Phys. Chem. B 2003, 107, 7143 and J. Phys. Chem. B 2004, 108, 12181. First, the values of the 1-4 nonbonded and electrostatic scale factors appropriate to the new force field were determined by computing the conformational energies of six model molecules, namely, ethanol, ethylamine, propanol, propylamine, 1,2-ethanediol, and 1,3-propanediol with different values of these factors. The partial atomic charges of these molecules were obtained by fitting to the electrostatic potentials calculated with the HF/6-31G quantum-mechanical method. Two different charge models (single- and multiple-conformation-derived) were also considered. We demonstrated that the charge model has a stronger effect on the conformational energies than the 1-4 scaling. The choice of a charge model affected the conformational energies of even the smallest molecules considered, whereas the effect of the 1-4 electrostatic or nonbonded scaling was apparent only for 1,3-propanediol. The best agreement with high-level ab initio data was obtained with the multiple-conformation-derived charges and with no scaling of the 1-4 nonbonded or electrostatic interactions (scale factors of 1.0). Next, the torsional parameters of a large number of neutral and charged organic molecules, assumed to be models of the side chains of the 20 naturally occurring amino acids, were computed by fitting to rotational energy profiles obtained from ab initio MP2/6-31G calculations. The quality of the fits was high with average errors for torsional profiles of less than 0.2 kcal/mol. To derive the torsional parameters for the peptide backbone, the partial atomic charges of the 20 neutral and charged amino acids were obtained by fitting to the electrostatic potentials of terminally blocked amino acids using the HF/6-31G quantum-mechanical method. Then, the phi-psi energy maps of Ac-Ala-NMe and Ac-Gly-NMe were computed using MP2/6-31G//HF/6-31G quantum-mechanical methods. The phi-psi energy map of Ac-Ala-NMe was used for refinement of the nonbonded parameters for the backbone nitrogen and hydrogen bonded to it. Subsequently, the main-chain torsional parameters were obtained by fitting the molecular mechanics energies to the phi-psi energy maps of Ac-Ala-NMe and Ac-Gly-NMe. The transferability of the entire force field was demonstrated by reproducing the main energy minima of terminally blocked Ala3 from the literature. The performance of the force field was also evaluated by simulating crystal structures of small peptides. By comparison of simulated and experimental data, examination of the torsional-angle and atom-positional root-mean-square deviations of the energy-minimized crystal structures from the corresponding X-ray model structures demonstrated high accuracy of the force field.     

基于联合变换相关器的像移测量仿真分析

对基于联合变换相关器的像移测量数学原理进行了说明,介绍了面阵CCD的安装位置以及输入图像的获取方法,分析了低信噪比输入图像、相对转动位移对测量精度的影响。应用MATLAB对输入图像进行傅里叶变换得到联合功率谱,对二值化处理的功率谱进行傅里叶变换得到相关输出,用质量中心算法计算出像移量。分析得出,输入图像信噪比大于5dB,测量均方误差小于0.05像素;输入图像相对转动位移在0.1°的范围内,转动位移对测量精度和峰噪比的影响可以忽略不计。综合分析表明像移测量均方误差小于0.05像素。     

超级微波消解-电感耦合等离子体发射光谱（ICP-OES）法测定土壤中18种元素

为提高土壤多元素同时检测的效率,采用超级微波消解-电感耦合等离子体发射光谱法测定土壤中钾、钠、钙、镁、铜、铁、锰、锌、磷、硫、硼、砷、镉、铬、铅、钴、镓、锂等18种元素含量。比较了超级微波消解、常规微波消解和电热板消解的处理效果,采用超级微波消解法对样品进行前处理,并优化了消解条件。在最优条件下,各元素的检出限在0.05~20 mg/kg,加标回收率在86.2%~107.5%,RSD在0.1%~3.0%,方法准确度及精密度可以满足多元素同时测定的需求,且该方法具有简单、快速、成本低、用酸量少、重现性好等特点。     

A Thermal Non-Neutral Plasma Column and Its Dispersion Relation

In this paper we study the dispersion relation of thermal non-neutral plasma column by MHD theory. We use the dispersion relation to discuss the stability and dispersive properties in a non-neutral plasma-filled waveguide. The results are in agreement with those of cold non-neutral plasma.     

THE OVERLAP OF MAGNETIZATION AND THE COUPLING OF IMPURITIES WI丁H LATTICE FOR DM SPIN GLASS

The overlap of magnetization of the giound state in a RKKY spin glass system with the Dzyaloshinsky-Moriya interaction is studied based on the theory of infinite number of order parameter. It is shown that the nonmagnetic impurities are coupled with the host lattice.The results are in good agreement with experiments.     

青蒿素转化成异氢化青蒿酸及有关反应

本文报道从青蒿素经六步反应转化成异氢化青蒿酸。青蒿素经酸处理得失碳倍半萜内酯3,3经硷水解再酯化生成α,β-不饱和酮酯5,然后由Wittig反应得共轭双烯酯6,用RaneyNi(W_2)催化氢化生成异氢化青蒿酸酯7,最后经硷水解得到异氢化青蒿酸8。