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Molecular dynamics simulations of interaction between protein-tyrosine phosphatase 1B and a bidentate inhibitor

Acta Pharmacologica Sinica 2006年第1期27卷 100-110页

作者： Gui-xia LIU~(2,3.4) Jin-zhi TAN~2 Chun-ying NIU~2 Jian-hua SHEN~(2,3. Xiao-min LUO~2 Xu SHEN~(2,3. Kai-xian CHEN~2 Hua-liang JIANG~(2,3.4)2 Center for Drug Discovery and Design,State key laboratory of Drug research,Shanghai Institute of Materia Medica,Shanghai Institutes for Biological {3.,chinese academy of sciences,Shanghai 201203.china 3.School of Pharmacy,east china University of Science and Technology Shanghai 20023.,china CenterforDrugDiscoveryandDesign StateKeyLaboratoryofDrugResearchShanghaiInstituteofMateriaMedicaShanghaiInstitutesforBiologicalSciencesChineseAcademyofSciencesShanghai201203China

Aim:To investigate the dynamic properties of protein-tyrosine phosphatase (PTP)1B and reveal the structural factors responsible for the high inhibitory potencyand selectivity of the inhibitor SNA for ***:We performed moleculardynamics (MD) simulations using a long time-scale for both PTP1B and PTP1Bcomplexed with the inhibitor SNA,the most potent and selective PTP1B inhibitorreported to *** trajectories were analyzed by using principal ***:Trajectory analyses showed that upon binding the ligand,theflexibility of the entire PTP1B molecule *** most notable change is themovement of the *** simulation results also indicated that electro-static interactions contribute more to PTP 1B-SNA complex conformation than thevan der Waals interactions,and that Lys41,Arg47,and Asp48 play important rolesin determining the conformation of the inhibitor SNA and in the potency andselectivity of the *** these,Arg47 contributed *** results werein agreement with previous experimental ***:The informationpresented here suggests that potent and selective PTP1B inhibitors can be de-signed by targeting the surface residues,for example the region containing Lys41,Arg47,and Asp48,instead of the second phosphate binding site (besides theactive phosphate binding site).

关键词： molecular dynamics simulation principal component analysis protein-tyrosine phosphatase 1B type 2 diabetes

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Soil Properties in Two Soil Profiles from Terraces of the Nam Co Lake in Tibet,china

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Journal of Mountain Science 2009年第4期6卷 354-361页

作者： WANG Liqiang YI Chaolu Brigitta Sehiitt LIU Kexin ZHOU Liping Institute of Tibetan Plateau research Chinese Academy of Sciences Beijing 100085 China Department of Physical Geography Freie University of Berlin Berlin12249 Germany State key laboratory of Nuclear Physics and Technology Peking University Beijing 100871 China College of Urban and environmental sciences Peking University Beijing100871 China

This article investigates the soil properties in two soil profiles from the terraces of the Nam Co Lake in Tibet,china. Profile 1,with a slope aspect to east,is 3. m,and profile 2,to southwest,is 3. m above the lake level. Twelve and nine layers were identified in profile 1 and profile 2,respectively,based on the color,texture,structure,moisture content,presence of carbonate,and root density. Grain sizes and measurements of water content,total organic carbon,total inorganic carbon,total carbon,pH value and electrical conductivity were all analyzed for each sample. The results show that soil is poorly developed because of sparse vegetation coverage and weak chemical weathering in the cold and arid area. The results also indicate that the soil properties are different between the two profiles and suggest that soil is better developed in profile 1 than in profile 2. These differences are ascribed to the dissimilarity of landform,vegetation and timing. Profile 1 faces to east as compared with profile 2 facing to southwest and gets less insolation and therefore less evaporation. Thus,vegetation grows better in profile 1 than in profile 2. Radiocarbon dating and OSL dating show that profile 1 underwent a longer soil forming process than profile 2,which is helpful for the soil development in profile 1.

关键词： Soil property Soil genesis environmental change Marine isotope stage 3.(MIS 3.

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Origins of intraseasonal rainfall variations over the southern South china Sea in boreal winter

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Atmospheric and Oceanic Science Letters 2017年第1期10卷 44-50页

作者： CAO Xi WU Ren-Guang Center for Monsoon System research chinese academy of sciences State key {3. of Numerical Modeling for Atmospheric sciences and Geophysical Fluid Dynamics Center for Monsoon System research Institute of Atmospheric Physics Chinese Academy of Sciences Beijing China State key laboratory of Numerical Modeling for Atmospheric sciences and Geophysical Fluid Dynamics Institute of Atmospheric Physics Chinese Academy of Sciences Beijing China

This study investigates the origins of intraseasonal rainfall variations over the southern South china Sea（SCS） region in boreal *** is found that intraseasonal rainfall variations over the southern SCS have different origins on the 10-20-day and 3.-60-day time *** the 10-20-day time scale,large rainfall anomalies over the southern SCS are preceded by strong northerly wind anomalies associated with the east asian winter monsoon（EAWM）,by about two *** the 3.-60-day time scale,the strong EAWM-related northerly wind anomalies almost appear simultaneously with large rainfall anomalies over the southern *** addition,obvious large rainfall anomalies occur over the southeastern tropical Indian Ocean about one week before the peak southern SCS rainfall *** indicates that the convection and related circulation anomalies with origins over the tropical Indian Ocean may play an important role in inducing intraseasonal rainfall variations over the southern SCS on the 3.-60-day time scale,but not on the 10-20-day time scale.

关键词： Intraseasonal rainfall anomalies southern South china Sea boreal winter 10-20-day and 3.-60-day time scales

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environmental archaeology of the Dachang region in the Daning Valley,the Three Gorges reservoir region of the Yangtze River,china

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chinese Science Bulletin 2008年第S1期53卷 140-152页

作者： ZHANG Yun 1 &ZHU Cheng 2 1 State key laboratory of Vegetation and environmental Change,Institute of Botany,{3.,Beijing 100093. china 2 School of Geographic and Oceanographic sciences,Nanjing University,Nanjing 210093.china 1. State key laboratory of Vegetation and environmental Change Institute of Botany Chinese Academy of Sciences Beijing 100093 China 2. School of Geographic and Oceanographic sciences Nanjing University Nanjing 210093 China

environmental archaeology of archaeological sites on both sides of the Dachang section in the Daning River,the Three Gorges of the Yangtze River,shows that riverbed evolution has a great influence on the distribution of archaeological sites during the prehistorical and historical period,and it restricts human activity and the development of ancient *** investigation,dating data,paleocurrent analysis of 100 gravels on the riverbed and archaeological excavation reveal that the riverbed of the Dachang section developed in the Shuangyantang region during the early stage,after about 3. kaBP it shifted westward gradually and reached the present *** with the westward shift,the focus of ancient culture changed for several *** the Western Zhou Dynasty's period,the east riverbank of the Daning River was the main residential *** the Han Dynasty,along with the westward shift,the living space of ancient people was no longer confined to the east riverbank and the focus of culture moved *** the Zhangjiawan site became the main dwelling *** the late Han Dynasty, the villages were flooded and the ancients had to immigrate to a high *** of the Han and the Jin Dynasties outcropped on the flood plain of the east bank because their surface sediments were eroded by several flood events and the westward shift of the riverbed.

关键词： the Daning River environmental archaeology the Shuangyantang site the Zhangjiawan site tombs of the Han and the Jin Dynasties

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Decoding algorithms for shortened-extended turbo product codes in WiMAX systems

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Science in china(Series F) 2009年第12期52卷 2415-2423页

作者： XU ChangLong1,3.4, YANG Wei1,2 & YE WeiChen4 1 State key laboratory of Networking and Switching Technology, Beijing University of Posts and Telecommunications, Beijing 100044, china 2 State key laboratory of Rail Traffic Control and Safety, Beijing Jiaotong University, Beijing 100044, china 3.National Mobile Communications research laboratory, Southeast University, Nanjing 210096, china 4 Intel Corporation, Beijing Kerry Center, Guanghua Road 1, Beijing 100020, china State key laboratory of Networking and Switching Technology Beijing University of Posts and Telecommunications Beijing 100044 China State key laboratory of Rail Traffic Control and Safety Beijing Jiaotong University Beijing 100044 China National Mobile Communications research laboratory Southeast University Nanjing 210096 China Intel Corporation Beijing Kerry Center Guanghua Road 1 Beijing 100020 China

The component codes of turbo product codes in WiMAX systems are extended Hamming codes and single parity check codes as well as their shortened forms, In this paper, three novel iterative decoding algorithms based on Chase, MAP algorithms and their combination are proposed for shortened-extended turbo product codes. The iterative decoding algorithm based on Chase algorithm is proposed to reduce the decoding complexity without any performance loss. An efficient MAP algorithm is then proposed to decode the component codes of shortened single parity check codes and shortened-extended Hamming codes. A comprehensive performance comparison of the proposed decoding schemes is conducted for three typical classes of turbo product codes in WiMAX OFDMA systems. The suitable decoding algorithms are recommended for different classes based on the simulation results.

关键词： block code product code iterative decoding

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Episode simulation of asian dust storms with an air quality modeling system

Episode simulation of Asian dust storms with an air quality ...

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第七届海峡两岸气胶技术研讨会暨第二届空气污染技术研讨会

作者： Cui Ge1、Meigen Zhang1、Zhiwei Han2 1.State key laboratory of Atmospheric Boundary Layer Physics and Atmospheric Chemistry,Institute of Atmospheric Physics,chinese academy of sciences,Beijing 100029,{3. 2.key laboratory of regional climate-environment research for temperate east asia chinese academy of sciences,Institute of Atmospheric Physics,chinese academy of sciences,Beijing 100029,{3.

＜正＞The air quality modeling system RAMS-CMAQ was developed to include a dust deflation module in order to enable the model to simultaneously treat all the major tropospheric aerosols,i.e.,organic and black carbons,... 详细信息

关键词： Aerosol、aerosol optical thickness (AOT)、CMAQ

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Influence of Degree-Day Factor Variation on the Mass Balance of Glacier No. 1 at the Headwaters of ürümqi River,china

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Journal of Earth Science 2013年第6期24卷 1008-1022页

作者：崔玉环叶柏生王杰刘友存 State key laboratory of Cryospheric sciences Cold and Arid Regions Environment and Engineering Research InstituteChinese Academy of Sciences School of Resources and environmental Engineering Anhui University key laboratory of Water Resources and environment Tianjin Normal University

The degree-day factor （DDF） is a key parameter in the degree-day model, and the varia- tions in DDF have the significant effects on the accuracy of glacier mass balance modeling. In this study, Glacier No. 1 at the headwaters of Uriimqi （-~O）~Z~=） River in china was selected, and the estimated DDF by stakes-observed mass balance and meteorological data from 1983.2006 was used to analyze the spatio-temporal variability of DDF and its influencing factors, such as climate condition, surface fea- ture, and topography. Then, the ablations from the 1980s to 2000s were estimated using the degree-day modei, and the ablation change from the 1980s to 2000s was divided into the changes caused by climate change and by the ice-surface feature. The following results were obtained：（1） The annual change in DDF for snow was not obvious, whereas that for ice increased, and the increasing trend on the lower glacier was more significant than that on the upper glacier because of decreased albedo caused by vari- ations in ice-surface feature; （2） The DDF for ice clearly decreased with altitude by approximately 0.046 and 0.043.mm.＇C-l-d-Lm-1 on the east and west branches, respectively, and the DDF of the west branch was obviously larger than that of the east branch in the same altitude belt; （3. the changes in mass balance in the summers from the 1980s to 2000s were -3.1 and -467 mm on the east and west branches, respectively. Among the total changes, the components directly caused by climate change were -193.and -198 mm, whereas those indirectly caused by ice-surface feature change were -198 and -269 mm on the east and west branches, respectively.

关键词： degree-day factor mass balance,Glacier No. 1 climate change.

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Purification and Characterization of Two Endo-β-1,4-glucanases from Mollusca,Ampullaria crossean

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Acta Biochimica et Biophysica Sinica 2005年第10期37卷 702-708页

作者： Yan-Hong LI~(1#) Rui GUO~(3.) Qiu-Yu YIN~1 Ming DING~1 Si-Liang ZHANG~3.Gen-Jun XU~(1,2) Fu-Kun ZHAO~(1,2*) 1 key laboratory of Proteomics,Institute of Biochemistry and Cell Biology,Shanghai Institutes for Biological sciences.Graduate School of the {3.,{3.,Shanghai 20003.,china 2 College of Life Science,Zhejiang Sci-Tech University,Hangzhou 3.0018,china 3.Bioengineering Institute,east china University of Science and Technology,Shanghai 20023.,china keylaboratoryofProteomics InstituteofBiochemistryandCellBiologyShanghaiInstitutesforBiologicalSciencesGrad

Two novel endo-β-1,4-glucanases,EG45 and EG27,were isolated from the gastric juice ofmollusca,Ampullaria crossean,by anion exchange,hydrophobic interaction,gel filtration and a secondround of anion exchange *** purified proteins EG45 and EG27 appeared as a single bandon sodium dodecylsulfate polyacrylamide gel electrophoresis with a molecular mass of 45 kDa and 27 kDa,*** optimum pH for CMC activity was 5.5 for EG45 and 4.4-4.8 for *** optimumtemperature range for EG27 was broad,between 50℃ and 60℃;for EG45 it was 50℃.The analysis on thestability of these two endo-β-1,4-glucanases showed that EG27 was acceptably stable at pH 3.0-11.0 evenwhen the incubation time was prolonged to 24 h at 3.℃,whereas EG45 remained relatively stable at *** 85% of the activity of EG27 could be retained upon incubation at 60℃ for 24 ***,less than 10% residual activity of EG45 was detected at 50℃.Among different kinds of substrates,bothenzymes showed a high preference for carboxymethyl ***45,in particular,showed a carboxymethylcellulose hydrolytic activity of 146.5 IU/mg *** enzymes showed low activities to xylan (from oatspelt) and Sigmacell 101,and they were inactive to p-nitrophenyl-β-D-cellobioside,salicin and starch.

关键词： cellulase endo-β-1,4-glucanase Ampullaria crossean purification substrate specificity

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Nano-size Distribution of Aerosol from Agricultural Residues Burning Matched to Optical Properties:A laboratory Study

Nano-size Distribution of Aerosol from Agricultural Residues...

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第五届全国环境化学大会

作者： Dawei Hu~1 Xingnan Ye~1 Hefeng Zhang~1 Tiantao Cheng~(1,2*) Jianmin Chen~(1*) Zhiwei Han~2 Renjian Zhang~2 (1.Center of Atmospheric Chemistry Study,Department of environmental Science & Engineering, Fudan University,Shanghai 20043.,china 2.key {3. of regional climate-environment research for temperate east asia,Institute of Atmospheric Physics,chinese academy of sciences, Beijing 100029,china)

＜正＞laboratory measurements were conducted with a chamber to determine the size distribution and scattering coefficient of aerosol emitted from the rice straw and corn stover burning,two major agricultural residues in *** size distributions of those rice-burned and corn-burned aerosols are well characterized by unimodal lognormal functions,with a remarkable feature of accumulation *** fresh smokes’ median diameters of number distribution centered at 0.15±0.03.m,0.22±

关键词： Biomass burning Nano-size distribution Optical properties Emission factors

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regional Simulation of Soil Organic Carbon Dynamics for Dry Farmland in east china by Coupling a 1:500000 Soil Database with the Century Model

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Pedosphere 2011年第3期21卷 277-287页

作者： WANG Shi-Hang SHI Xue-Zheng ZHAO Yong-Cun D. C. WEINDORF YU Dong-Sheng XU Sheng-Xiang TAN Man-Zhi SUN Wei-Xia State key laboratory of Soil and Sustainable Agriculture Institute of Soil Science Chinese Academy of Sciences Nanjing210008 (China) Louisiana State University AgCenter Baton Rouge Louisiana 70803 (USA) Graduate University of chinese academy of sciences Beijing 100049 (China)

Changes in soil organic carbon (SOC) in agricultural soils influence soil quality and greenhouse gas concentrations in the atmosphere. Dry farmland covers more than 70% of the whole cropland area in china and plays an important role in mitigating carbon dioxide (CO2) emissions. In this study, 4109 dry farmland soil polygons were extracted using spatial overlay analysis of the soil layer (1:500000) and the land use layer (1:500000) to support Century model simulations of SOC dynamics for dry farmland in Anhui Province, east china from 1980 to 2008. Considering two field-validation sites, the Century model performed relatively well in modeling SOC dynamics for dry farmland in the province. The simulated results showed that the area-weighted mean soil organic carbon density (SOCD) of dry farmland increased from 18.77 Mg C ha1 in 1980 to 23.99 Mg C ha1 in 2008 with an average sequestration rate of 0.18 Mg C ha1 year?1. Approximately 94.9% of the total dry farmland area sequestered carbon while 5.1% had carbon lost. Over the past 29 years, the net SOC gain in dry farmland soils of the province was 19.3. Tg, with an average sequestration rate of 0.67 Tg C year1. Augmentation of SOC was primarily due to increased consumption of nitrogen fertilizer and farmyard manure. Moreover, SOC dynamics were highly differentiated among dry farmland soil groups. The integration of the Century model with a fine-scale soil database approach could be conveniently utilized as a tool for the accurate simulation of SOC dynamics at the {3. scale.

关键词： agricultural soils C02 emissions greenhouse gas soil organic carbon density soil quality

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