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Applying flexible molecular docking to simulate protein retention behavior in hydrophobic interaction chromatography

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Science china Chemistry 2007年第5期50卷 675-682页

作者： ZHOU Peng1, TIAN FeiFei1 & LI ZhiLiang1,2 1 College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, china 2 state key laboratory of chemo/biosensing and chemometrics, changsha 410082, china College of Chemistry and Chemical Engineering Chongqing University Chongqing China state key laboratory of chemo/biosensing and chemometrics Changsha China

Interaction between proteins and stationary phase in hydrophobic interaction chromatography (HIC) is differentiated into two thermodynamic processes involving direct nonbonding/conformation interac- tion and surface hydrophobic effect of proteins, hence quantitatively giving rise to a binary linear rela- tion between HIC retention time (RT) at concentrated salting liquid and ligand-protein binding free en- ergy. Then, possible binding manners for 27 proteins of known crystal structures with hydrophobic ligands are simulated and analyzed via ICM flexible molecular docking and genetic algorithm, with re- sults greatly consistent with experimental values. By investigation, it is confirmed local hydrophobic effects of proteins and nonbinding/conformation interaction between ligand and protein both notably influence HIC chromatogram retention behaviors, mainly focusing on exposed portions on the protein surface.

关键词： hydrophobic interaction chromatography, flexible molecular docking, genetic algorithm, protein, salting-in factor

Preparation of High-Surface-Area SnO2 and ZrO2 by Reflux-Digestion and Solvothermal Methods

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稀有金属材料与工程 2006年第S3期 634-637页

作者： Ji-Ying Wei~1 Feng Jiang~1 Gang Xu~1 Sheng-Ming Xu~(1,2) (1.Institute of Nuclear and New Energy Technology,Tsinghua University,Beijing 100084,china) (2.state key laboratory of chemo/biosensing and chemometrics,Hunan University,changsha 410082,china)

The influence of the preparation methods on the properties of SnO2and ZrO2powders,especially the specific surface area and the stability upon calcination was ***2and ZrO2prepared by chemical precipitation using reflux-digestion process with NaOH possess high surface area at the calcination temperature of 500℃～1000℃.A novel solvothermal process in the presence of urea was used to synthesize nanocrystalline SnO2powders excluding the adulteration of *** increasing the concentration of urea,the grain size of the as-prepared powders reduced and the surface area increased. SnO2nanocrystals with a grain size of ca.1 nm and a high surface area of 331 m2g-1were obtained by this *** high-surface-area powders are favorable for gas-sensing and catalysis applications,and the development of an advanced material for structural engineering ceramics.

关键词： tin dioxide zirconia reflux-digestion solvothermal high-surface-area

AC Impedance Studies of SnO2:Sc2O3 Based CO Sensor

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稀有金属材料与工程 2006年第S3期 203-205页

作者： Gang Xu~1 Shengming Xu~(1,2) Lili Wei~1 Fang Wu~1 Songzhe Chen~1 Linyan Li~1 (1.Institute of Nuclear and New Energy Technology,Tsinghua University,Beijing 100084,china) (2.state key laboratory of chemo/biosensing and chemometrics,Hunan Univ,changsha 410082,china)

Nanocrystalline SnO2:Sc-2O3was synthesized by a two-step hydrothermal process in the presence of *** transient response of the SnO2:Sc2O3gas sensor to 200μg/g～100Oμg/g CO was studied by AC impedance spectroscopy. Complex impedance measurement was carried out from 0.5 to 10～7 Hz,and the data were fitted with an equivalent circuit of two parallel circuits of a resistance and a constant phase element （CPE） in *** sensitivity of the as-sintered samples demonstrated well linear relationship with the CO *** doping of Sc2O3could improve the CO sensitivity significantly,and the nanocrystalline SnO2:Sc2O3at the composition of 8～10 mol% Sc2O3promises good candidate materials in gas sensors.

关键词： AC impedance spectroscopy SnO2 Sc2O3 CO gas sensor

Inductance-based sensing technique for wireless,remote-query measurement in liquid media

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Science china Chemistry 2010年第6期53卷 1391-1397,1460页

作者： MA Lin,NIE Zhou,HUANG Yan & YAO ShouZhou state key laboratory of chemo/biosensing and chemometrics,College of Chemistry and Chemical Engineering,Hunan University,changsha 410082,china state key laboratory of chemo/biosensing and chemometrics College of Chemistry and Chemical Engineering Hunan University Changsha China

A novel inductance-based sensing technique is presented for remote query measurement in different liquid media including organic solvents and inorganic *** inorganic solutions tested included salt solutions of different concentrations,and the organic solvents detected included 1,4-dioxane and *** extend the application of the sensor,bacterial culture media were also detected,and the growth of Escherichia coli (***) was *** influential factors which may affect the inductance responses were studied in *** was found that quantitative relationships exist between the sensor’s inductance response and the physico-chemical parameters of the liquid *** sensor’s inductance response (L) decreases with the increase of salt concentration (C) and its ionic valence (e) according to a semi-logarithmic equation LgL =-aeC + b,where a and b are constants,which is in accordance with the theoretically deduced *** inductance variation rate (ΔK) increases directly with the temperature (T): ΔK = a′ T + b′.As for organic solutions,the sensor’s inductance was found to increase with the increasing permittivity of the organic *** wireless sensor we designed is simple and easy to *** has the potential for remote determination of not only chemical substances but also microbiological species such as *** the newly developed inductance-based sensor,the pathogenic *** was monitored with a limit of detection of 10 cells/mL and a linear semi-logarithmic range of 1.0 × 101 to 2.5 × 109 cells/mL.

关键词： inductance sensor remote-query liquid medium wireless bacterial detection E. coli.

Eu^(3+)-doped LaPO_4 and LaAlO_3 nanosystems and their luminescence properties

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Science china Chemistry 2009年第8期52卷 1104-1112页

作者： WAN Qiang,HE YuPing,DAI Ning & ZOU BingSuo state key laboratory of state key laboratory of chemo/biosensing and chemometrics and key laboratory for Micro-Nano Opto-Electronic Devices of Ministry of Education,Hunan University,changsha 410082,china state key laboratory of state key laboratory of chemo/biosensing and chemometrics and key laboratory for Micro-Nano Opto-Electronic Devices of Ministry of Education Hunan University Changsha China

Eu3+ ion-doped LaPO4 nanowires or nanorods have been successfully synthesized by a simple hydrothermal *** influence of varying the hydrothermal and subsequent sintering conditions on the morphology and structure of the LaPO4 host has been investigated by scanning electron microscopy(SEM) and X-ray diffraction(XRD).For comparison,the Eu3+ ions were also doped into monoclinic monazite LaPO4 nanoparticles and perovskite LaAlO3 *** relative intensities of the emission lines of the LaPO4:Eu3+ nanosystems were essentially independent of their *** optimal doping concentrations in the monoclinic LaPO4 and perovskite LaAlO3 nanosystems were determined to be about 5.0 and 3.5 mol%,*** appropriate UV-radiation,the red light emitted from LaAlO3:Eu3+(3.5 mol%) was brighter than that from LaPO4:Eu3+(5.0 mol%) nanomaterial,resulting from differences in their spin-orbit couplings and covalence,which indicates that the nanoscale LaAlO3 is a promising host material for rare earth ions.

关键词： doping synthesis luminescence nanosystem

Cell-SELEX-based aptamer-conjugated nanomaterials for enhanced targeting of cancer cells

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Science china Chemistry 2011年第8期54卷 1218-1226页

作者： KONG RongMei, CHEN Zhuo, YE Mao, ZHANG XiaoBing & TAN WeiHong state key laboratory for chemo/biosensing and chemometrics College of Chemistry and Chemical Engineering, Hunan University, changsha 410082, china state key laboratory for chemo/biosensing and chemometrics College of Chemistry and Chemical Engineering Hunan University Changsha China

Early detection and treatment of cancer depends on developing highly sensitive and specific methods for targeting cancer cells. To do this, aptamers, which are generated by a novel technique caUed ceU-SELEX （systematic evolution of ligands by exponential enrichment）, have been widely applied in cancer cell targeting based on such merits as high target affinity and specificity, small size, minimal immunogenicity, and ease of chemical modification. Furthermore, aptamers can gain more flexibility as cancer cell targeting tools when conjugated to nanomaterials, including metallic nanoparticles, quantum dots, silica nanoparticles, and carbon nanomaterials, among others. In this review, we discuss the use of cell-SELEX-based aptamer-nanomaterials conjugates as novel molecular tools for enhanced targeting of cancer cells.

关键词： celI-SELEX aptamer nanomaterial cancer cells targeting

Development of novel and sensitive sensors based on microcantilever of atomic force microscope

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Progress in Natural Science:Materials International 2006年第5期16卷 445-451页

作者： JIN Yan, WANG Kemin and JIN Rong (state key laboratory of chemo/biosensing and Chernometrics, Institute of Biological Technology, College of Chemistry and Chemical Engineering, Hunan University, changsha 410082, china) state key laboratory of chemo/biosensing and chemometrics Institute of Biological Technology College of Chemistry and Chemical Engineering Hunan University Changsha 410082 China

Recently, the development of sensors based on microfabricated cantilevers of atomic force microscope (AFM) has attracted considerable attention from the designers of novel physical, chemical, and biological sensors. Many kinds of sensors have been developed taking the advantages of its high-resolution imaging, force measurement and force sensitivity, such as immunosensor and DNA biosensor and the sensors for detection of intermolecular interaction. This paper reviews the progress made in this field and discusses the signal transfer principles by which the design of the sensors is achieved.

关键词： atomic force microscopy microcantilever sensor.

Fluorescent nanoparticles for chemical and biological sensing

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Science china Chemistry 2011年第8期54卷 1157-1176页

作者： LIU JianBo, YANG XiaoHai, HE XiaoXiao, WANG KeMin, WANG Qing, GUO QiuPing, SHI Hui, HUANG Jin & HUO XiQin state key laboratory of chemo/biosensing and chemometrics College of Chemistry and Chemical Engineering, Institute of Biology, Hunan University key laboratory for Bio-Nanotechnology and Molecule Engineering of Hunan Province, changsha 410082, china state key laboratory of chemo/biosensing and chemometrics College of Chemistry and Chemical Engineering Institute of Biology Hunan University key laboratory for Bio-Nanotechnology and Molecule Engineering of Hunan Province Changsha China

Fluorescent nanoparticles (NPs), including quantum dots (QDs), dye-doped NPs, and rare earth-based NPs, etc., have been a major focus of research and development during the past decade. The impetus behind such endeavors can be attributed to their unique chemical and optical properties, such as bright fluorescence, high photostability, large Stocks shift and flexible processability. The introduction of fluorescent NPs into analytical chemistry has opened up new venues for fluorescent analysis. In this review, we focus on the developments and analytical applications of fluorescent NPs in the chemical and biological sensing of pH, ions, organic compounds, small biological molecules, nucleic acids, proteins, virus and bacteria. The review also points out the in vitro and in vivo imaging application of fluorescent NPs at the cell and body levels. Meanwhile, the ad- vantages of NPs brought field of sensing and signal transductions are also discussed.

关键词： fluorescence sensing quantum dots dye-doped nanoparticles rare earth-based nanoparticles

Measuring-basis-encrypted six-state quantum key distribution scheme

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Progress in Natural Science:Materials International 2006年第1期16卷 84-89页

作者： CHEN Pan1, DENG Fuguo1, WANG Pingxiao1 and LONG Guilu1,2 (key laboratory for Quantum Information and Measurements and Department of Physics, Tsinghua University, Beijing 100084, china 2. key laboratory for Atomic and Molecular NanoSciences, Tsinghua University, Beijing 100084, china) key laboratory for Quantum Information and Measurements and Department of Physics Tsinghua University Beijing 100084 China

A six-state quantum key distribution scheme with measuring-basis encryption technique, which is based on the six-state protocol and the MBE protocol, is proposed. In this modified six-state quantum key distribution protocol, Alice and Bob use a control key to synchronize the use of their measuring-basis so that they always use the same measuring-basis. This modified six-state quantum key distribution protocol retains the advantage of higher security and at the same time has a higher efficiency.

关键词： quantum key distribution measuring-basis encrypted six-state security.