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| 1 | Solvation effects on brain uptakes of isomers of ^(99m)Tc brain imaging agents显示文摘Analysis of electrostatic hydration free energies of the isomers of the 99mTc-BAT and 99mTc-DADT complexes is carried out using the computer simulation technique. The results show that not only a correlation exists between the logarithm of the brain uptake and the electrostatic hydration free energy for the isomers of 99mTc-brain radiopharmaceu-ticals, but also a linear relationship exists between the logarithm of the ratio of the brain uptake of the syn isomer to that of the anti one and the difference between the electrostatic hydration free energy of the syn-isomer and that of the anti one. Furthermore, the investigation on the important factors influencing the brain uptakes of 99mTc-radiophar-maceuticals and the reasons of the different biodistribution of the isomers of the 99mTc-complexes is explored at the molecular level. The results may provide a reference for the rational drug design of brain imaging agents. | JIA Hongmei, MA Xiaohui, WANG Cunxin & LIU Boli1. Department of Chemistry, Beijing Normal University, Beijing 100875, China 2. Center for Biomedical Engineering, Beijing Polytechnic University, Beijing 100022, China | 2002 | Chinese Science Bulletin2002，47，21： | 8 |
| 2 | Development of a high-throughput assay for the HIV-1 integrase disintegration reaction显示文摘Both HIV-1 integrase (IN) and the central catalytic domain of IN (IN-CCD) catalyze the disintegration reaction in vitro.In this study,IN and IN-CCD proteins were expressed and purified,and a high-throughput format enzyme-linked immunosorbent assay (ELISA) was developed for the disintegration reaction.IN exhibited a marked preference for Mn2+ over Mg2+ as the divalent cation cofactor in disintegration.Baicalein,a known IN inhibitor,was found to be an IN-CCD inhibitor.The assay is sensitive and specific for the study of disintegration reaction as well as for the in vitro identification of antiviral drugs targeting IN,especially targeting IN-CCD. | HE HongQiu,LIU Bin,ZHANG XiaoYi,CHEN WeiZu & WANG CunXin College of Life Science and Bioengineering,Beijing University of Technology,Beijing 100124,China | 2010 | Science China(Life Sciences)2010，53，2： | 7 |
| 3 | Network analysis of protein-protein interaction显示文摘Residue networks are constructed by defining the residues as the vertices and atom contacts between them as the edges. The residue network of a protein complex is divided into two types of networks, i.e. the hydrophobic and the hydrophilic residue networks. By analyzing the network parameters, it is found that the correct binding complex conformations are of both higher sum of the interface degree values and lower characteristic path length than those incorrect ones. These features reflect that the correct bind-ing complex conformations have better geometric and/or residue type complementarity, and the correct binding modes are very important for preserving the characteristic path lengths of native protein complexes. In addition, two scoring terms are proposed based on the network parameters, in which the characteristics of the entire complex shape and residue type complementarity are taken into account. These network-based scoring terms have also been used in conjunction with other scoring terms, and the new multi-term scoring HPNCscore is devised in this work. It can improve the discrimination of the combined scoring function of RosettaDock more than 12%. This work might enhance our knowledge of the mechanisms of protein-protein interactions and recognition. | Shan Chang XinQi Gong Xiong Jiao ChunHua Li WeiZu Chen CunXin Wang | 2010 | Chinese Science Bulletin2010，55，9： | 3 |
| 4 | Prediction of PK-specific phosphorylation site based on information entropy显示文摘Phosphorylation is a crucial way to control the activity of proteins in many eukaryotic organisms in vivo. Experimental methods to determine phosphorylation sites in substrates are usually restricted by the in vitro condition of enzymes and very intensive in time and labor. Although some in silico methods and web servers have been introduced for automatic detection of phosphorylation sites, sophisticated methods are still in urgent demand to further improve prediction performances. Protein primary se-quences can help predict phosphorylation sites catalyzed by different protein kinase and most com-putational approaches use a short local peptide to make prediction. However, the useful information may be lost if only the conservative residues that are not close to the phosphorylation site are consid-ered in prediction, which would hamper the prediction results. A novel prediction method named IEPP (Information-Entropy based Phosphorylation Prediction) is presented in this paper for automatic de-tection of potential phosphorylation sites. In prediction, the sites around the phosphorylation sites are selected or excluded by their entropy values. The algorithm was compared with other methods such as GSP and PPSP on the ABL, MAPK and PKA PK families. The superior prediction accuracies were ob-tained in various measurements such as sensitivity (Sn) and specificity (Sp). Furthermore, compared with some online prediction web servers on the new discovered phosphorylation sites, IEPP also yielded the best performance. IEPP is another useful computational resource for identification of PK-specific phosphorylation sites and it also has the advantages of simpleness, efficiency and con-venience. | WANG MingHui, LI ChunHua, CHEN WeiZu & WANG CunXin College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China | 2008 | Science China(Life Sciences)2008，51，1： | 3 |
| 5 | A holistic molecular docking approach for predicting protein-protein complex structure显示文摘A holistic protein-protein molecular docking approach,HoDock,was established,composed of such steps as binding site prediction,initial complex structure sampling,refined complex structure sampling,structure clustering,scoring and final structure selection.This article explains the detailed steps and applications for CAPRI Target 39.The CAPRI result showed that three predicted binding site residues,A191HIS,B512ARG and B531ARG,were correct,and there were five submitted structures with a high fraction of correct receptor-ligand interface residues,indicating that this docking approach may improve prediction accuracy for protein-protein complex structures. | GONG XinQi,LIU Bin,CHANG Shan,LI ChunHua,CHEN WeiZu & WANG CunXin* College of Life Science and Bioengineering,Beijing University of Technology,Beijing 100124,China | 2010 | Science China(Life Sciences)2010，53，9： | 2 |
| 6 | A novel family of green ionic liquids with surface activities显示文摘Ionic liquids have many unique properties as a new and remarkable class of environmental benign solvents,which promises widespread applications in industry and other areas. However,the ionic liq-uids with surface activity are rarely reported. In this work,a series of novel ionic liquids was synthe-sized by using N-methyl-2-pyrrolidone and alkyl bromide. The physical properties of this family of ionic liquids have been characterized,which shows that these compounds have ionic liquids characteristics,surface activity and biocompatibility. | ZHANG HaiBo ZHOU XiaoHai DONG JinFeng ZHANG GaoYong WANG CunXin | 2007 | Science China Chemistry2007，50，2： | 2 |
| 7 | Optimal Control of a Universal Rotating Magnetic Vector for Petal-shaped Capsule Robot in Curve Environment显示文摘Steering control of a capsule robot in curve environment by magnetic navigation is not yet solved completely.A petal-shaped capsule robot with less steering resistance based on multiple wedge effects is presented,and an optimization method with two processes for determining the orientation of a pre-applied universal magnetic spin vector is proposed.To realize quick and non-contact steering swimming,a fuzzy comprehensive evaluation method for optimizing the steering driving angle is presented based on two evaluation indexes including the average steering speed and the average steering trajectory deviation,achieving the initial optimal orientation of a universal magnetic spin vector.To further reduce robotic magnetic vibration,a main target method for optimizing its final orientation,which is used for fine adjustment,is employed under the constrains of the magnetic moments.Swimming experimental results in curve pipe verified the effectiveness of the optimization method,which can be effectively used to realize non-contact steering swimming of the petal-shaped robot and reduce its vibration. | ZHANG Yongshun BAI Jianwei CHI Minglu CHENG Cunxin WANG Dianlong | 2014 | Chinese Journal of Mechanical Engineering2014，27，5： | 2 |
| 8 | A simulation method of combinding boundary element method with generalized Langevin dynamics显示文摘A new simulation approach to incorporate hydration force into generalized Langevin dynamics (GLD) is developed in this note. The hydration force determined by the boundary element method (BEM) is taken into account as the mean force terms of solvent including Coulombic interactions with the induced surface charge and the surface pressure of solvent. The exponential model is taken for the friction kernel. A simulation study has been performed on the cyclic undecapeptide cyclosporin A (CPA). The results obtained from the new method (GLDBEM) have been analyzed and compared with that obtained from the molecular dynamics (MD) simulation and the conventional stochastic dynamics (SD) simulation. We have found that the results obtained from GLDBEM show the obvious improvement over the SD simulation technique in the study of molecular structure and dynamic properties. | CHEN Weizu LU Benzhuo WANG Cunxin | 2000 | Chinese Science Bulletin2000，45，24： | 2 |
| 9 | Synthesis of carbon-coated cobalt ferrite core-shell structure composite:A method for enhancing electromagnetic wave absorption properties by adjusting impedance matching显示文摘Cobalt ferrite has problems such as poor impedance matching and high density,which results in unsatisfactory electromagnetic wave(EMW)absorption performance.In this study,the CoFe_(2)O_(4)@C core-shell structure composite was synthesized by a two-step hydrothermal method.X-ray diffraction,transmission electron microscopy,Fourier transform infrared spectroscopy,thermogravimetric analysis,and vector network analysis et al.were used to test the structure and EMW absorption properties of CoFe_(2)O_(4)@C composite.The results show that the reflection loss(RL)of the CoFe_(2)O_(4)@C composite reaches the maximum value of25.66 dB at 13.92 GHz,and the effective absorbing band(EAB)is 4.59 GHz(11.20-15.79 GHz)when the carbon mass content is 6.01%.The RL and EAB of CoFe_(2)O_(4)@C composite are increased by 219.55%and 4.59 GHz respectively,and the density is decreased by 20.78%compared with the cobalt ferrite.Such enhanced EMW absorption properties of CoFe_(2)O_(4)@C composite are attributed to the attenuation caused by the strong natural resonance of the cobalt ferrite,moreover,the carbon coating layer adjusts the impedance matching of the composite,and the introduced dipole polarization and interface polarization can cause multiple Debye relaxation processes. | Jing Gao Zhijun Ma Fuli Liu Cunxin Chen | 2022 | Chinese Journal of Chemical Engineering2022，35，7： | 1 |
| 10 | Fractal study of tertiary structure of proteins显示文摘 | Wang Cunxin Shi Yungu Huang Fuhua | 1990 | Physical Review1990，41，12： | 1 |
| 11 | Pharmacophore and Docking-based 3D-QSAR Studies on HIV-1 Integrase Inhibitors显示文摘 | ZHANG Xiaoyi DENG Dongjie TAN Jianjun HE Yu LI Chunhua WANG Cunxin | 2014 | Chemical Research in Chinese Universities2014，30，2： | 1 |
| 12 | New Temperature Integral Approximate Formula for Non-isothermal Kinetic Analysis显示文摘 | T. Wanjun L. Yuwen Z. Hen W. Zhiyong W. Cunxin | 2003 | Journal of Thermal Analysis and Calorimetry2003，，1： | 1 |
| 13 | Microcalorimetric Studies of Rhus vernicifera LaccaseCatalytic Oxidation Reactions显示文摘 | X. Xiuyin W. Zhiyong W. Dingquan Q. Songsheng W. Cunxin | 2002 | Journal of Thermal Analysis and Calorimetry2002，，3： | 1 |
| 14 | Differential evolution strategy for structural system identification 显示文摘 | TANG Hesheng XUE Songtao and FAN Cunxin | 2008 | Computers and Structures2008，86，2122： | 1 |
| 15 | Kinetic studies on the pyrolysis of chitin and chitosan显示文摘 | Tang Wanjun Wang Cunxin Chen Donghua | 2005 | Polymer Degradation and Stability2005，87，： | 1 |
| 16 | Kinetic Studies on the Pyrol- ysis of Chitin and Chitosan显示文摘 | Wanjun T Cunxin W Donghua C | 2005 | Polymer Degradation and Stabili- ty2005，87，3： | 1 |
| 17 | Decomposing or subliming? An investigation of thermal behavior of l -leucine显示文摘 | Jie Li Zhiyong Wang Xi Yang Ling Hu Yuwen Liu Cunxin Wang | 2006 | Thermochimica Acta2006，，2： | 1 |
| 18 | Evaluate the pyrolysis pathway of glycine and glycylglycine by TG–FTIR显示文摘 | Jie Li Zhiyong Wang Xi Yang Ling Hu Yuwen Liu Cunxin Wang | 2007 | Journal of Analytical and Applied Pyrolysis2007，，： | 1 |
| 19 | Kinetic studies on the pyrolysis of chitin and chitosan显示文摘 | TANG Wanjun WANG Cunxin CHEN Donghua | 2005 | Polymer Degradation and Stability2005，87，3： | 1 |
| 20 | New approximate formula for Arrhenius temperature integral显示文摘 | Wanjun Tang Yuwen Liu Hen Zhang Cunxin Wang | 2003 | Thermochimica Acta2003，，1： | 1 |
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