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  Latest issue  2008  Vol.51 (Number 8)    Aug. 10, 2008
 
 
 
 
 
 
 


705

JIM Cath K W, QIN AnJun, LAM Jack W Y, LIU JianZhao, HAEUSSLER Matthias and TANG Ben Zhong
  Amine-catalyzed polycyclotrimerization of arylene bipropiolate: A metal-free and regioselective route to hyperbranched polymer
    This paper presents a new synthetic route to hyperbranched polymer. An arylene bipropiolate monomer, dimethylmethylenebis(1,4-phenylene) bipropiolate, was prepared by a one-step esterification reaction of bisphenol A with propiolic acid. Polycyclotrimrtiz...
    2008 Vol. 51 (8): 705-708 [Abstract ] ( 12 ) [HTML 0KB] [PDF 169KB ]( 1 )


709

CHENG JiaGao, LUO XiaoMin, YAN XiuHua, LI Zhong, TANG Yun, JIANG HuaLiang and ZHU WeiLiang
  Research progress in cation-π interactions
    Cation-π interaction is a potent intermolecular interaction between a cation and an aromatic system, which has been viewed as a new kind of binding force, as being compared with the classical interactions (e.g. hydrogen bonding, electrostatic and hydroph...
    2008 Vol. 51 (8): 709-717 [Abstract ] ( 6 ) [HTML 0KB] [PDF 589KB ]( 1 )


718

LIANG YiZeng, YI LunZhao and XU QingSong
  Chemometrics and modernization of traditional Chinese medicine
    Development of chromatographic fingerprinting and its related chemometric methods in the research of quality control of traditional Chinese medicines (TCMs) are discussed. The quality control methods for guarantying the authentication and stability of pro...
    2008 Vol. 51 (8): 718-728 [Abstract ] ( 6 ) [HTML 0KB] [PDF 850KB ]( 1 )


729

WANG XueMei, WU HaiLong, NIE JinFang, LI YuanNa, YU YongJie and YU RuQin
  Rapid determination of thiabendazole in orange extract using excitation-emission matrix fluorescence and second-order calibration based on alternating trilinear decomposition/alternating normalization-weighted error algorithms
    A novel approach is proposed for direct quantitative analysis of thiabendazole in the orange extract by using excitation-emission matrix fluorescence coupled with second-order calibration methods based on the alternating trilinear decomposition (ATLD) and...
    2008 Vol. 51 (8): 729-735 [Abstract ] ( 5 ) [HTML 0KB] [PDF 209KB ]( 1 )


736

WU RongLiang, JI Qing, KONG Bin and YANG XiaoZhen
  Molecular dynamics simulations of the hydration of poly(vinyl methyl ether): Hydrogen bonds and quasi-hydrogen bonds
    Atomistic detailed hydration structures of poly(vinyl methyl ether) (PVME) have been investigated by molecular dynamics simulations under 300 K at various concentrations. Both radial distribution functions and the distance distributions between donors and...
    2008 Vol. 51 (8): 736-742 [Abstract ] ( 5 ) [HTML 0KB] [PDF 230KB ]( 1 )


743

WU ShaoGui and GUO HongXia
  Dissipative particle dynamics simulation study of the bilayer-vesicle transition
    A bilayer structure is an important immediate for the vesicle formation. However, the mechanism for the bilayer-vesicle transition remains unclear. In this work, a dissipative particle dynamics (DPD) simulation method was employed to study the mechanism o...
    2008 Vol. 51 (8): 743-750 [Abstract ] ( 5 ) [HTML 0KB] [PDF 607KB ]( 1 )


751

LIU ZhiChao, CAI WenSheng and SHAO XueGuang
  Outlier detection in near-infrared spectroscopic analysis by using Monte Carlo cross-validation
    An outlier detection method is proposed for near-infrared spectral analysis. The underlying philosophy of the method is that, in random test (Monte Carlo) cross-validation, the probability of outliers presenting in good models with smaller prediction resi...
    2008 Vol. 51 (8): 751-759 [Abstract ] ( 8 ) [HTML 0KB] [PDF 389KB ]( 1 )


760

LIU LianChi, FU Jia and SUN Huai
  Prediction of adsorption of small molecules in porous materials based on ab initio force field method
    Computational prediction of adsorption of small molecules in porous materials has great impact on the basic and applied research in chemical engineering and material sciences. In this work, we report an approach based on grand canonical ensemble Monte Car...
    2008 Vol. 51 (8): 760-767 [Abstract ] ( 7 ) [HTML 0KB] [PDF 660KB ]( 2 )


768

CHENG JiaGao, ZHU WeiLiang, WANG YanLi, YAN XiuHua, LI Zhong, TANG Yun and JIANG HuaLiang
  The open-close mechanism of M2 channel protein in influenza A virus: A computational study on the hydrogen bonds and cation-p interactions among His37 and Trp41
    The M2 protein from influenza A virus is a tetrameric ion channel. It was reported that the permeation of the ion channel is correlated with the hydrogen bond network among His37 residues and the cation-π interactions between His37 and Trp41. In the pres...
    2008 Vol. 51 (8): 768-775 [Abstract ] ( 6 ) [HTML 0KB] [PDF 399KB ]( 2 )


776

WANG Yong, NI YongNian and KOKOT Serge
  Simultaneous kinetic spectrophotometric determination of norfloxacin and rifampicin in pharmaceutical formulation and human urine samples by use of chemometrics approaches
    A kinetic spectrophotometric method with aid of chemometrics is proposed for the simultaneous determination of norfloxacin and rifampicin in mixtures. The proposed method was applied for the simultaneous determination of these two compounds in pharmaceuti...
    2008 Vol. 51 (8): 776-785 [Abstract ] ( 5 ) [HTML 0KB] [PDF 213KB ]( 1 )


786

WANG Wei, SHEN ShengRong, FENG FengQin, HE GuoQing and WANG ZhanLi
  Pharmacophore-based structure optimization of angiotensin converting enzyme inhibitory peptide
    Chemical feature based pharmacophore models were generated for an angiotensin converting enzyme (ACE) inhibitory peptide using the Discovery Studio 2.0 pharmacophore modeling approach. The pharmacophore hypothesis selected has five features (one negative ...
    2008 Vol. 51 (8): 786-793 [Abstract ] ( 4 ) [HTML 0KB] [PDF 507KB ]( 2 )


794

KANG LiFang, LIANG GuiZhao, SHU Mao, YANG ShanBin and LI ZhiLiang
  Scores of amino acid 0D-3D information as applied in cleavage site prediction and better specificity elucida-tion for human immunodeficiency virus type 1 protease
    A new set of descriptors, namely score vectors of the zero dimension, one dimension, two dimensions and three dimensions (SZOTT), was derived from principle component analysis of a matrix of 1369 structural variables including 0D, 1D, 2D and 3D informatio...
    2008 Vol. 51 (8): 794-800 [Abstract ] ( 14 ) [HTML 0KB] [PDF 707KB ]( 2 )
 
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