A highly effective and mild protocol for ring opening of epoxides with NH4SCN in the presence of catalytic amount of a multi- site phase-transfer catalyst, α,α',α"-N-hexakis(triethylammoniummethylene chloride)-...A highly effective and mild protocol for ring opening of epoxides with NH4SCN in the presence of catalytic amount of a multi- site phase-transfer catalyst, α,α',α"-N-hexakis(triethylammoniummethylene chloride)-melamine, is developed. A variety of ^-hydroxy thiocyanates as important intermediates in agricultural and pharmaceutical chemistry were obtained in high yields with excellent regioselectivity and in short reaction times. 2009 Ali Reza Kiasat. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.展开更多
Background:We aimed to characterise the geographical distribution of Sørensen-based multi-site dissimilarity(β_(sor))and its underlying true turnover(β_(sim))and nestedness(βsne)components for Chinese Lauracea...Background:We aimed to characterise the geographical distribution of Sørensen-based multi-site dissimilarity(β_(sor))and its underlying true turnover(β_(sim))and nestedness(βsne)components for Chinese Lauraceae and to analyse their relationships to current climate and past climate change.Methods:We used ensembles of small models(ESMs)to map the current distributions of 353 Lauraceae species in China and calculated β_(sor) and its β_(sim) and β_(sne) components.We tested the relationship between β_(sor),β_(sne) and β_(sim) with current climate and past climate change related predictors using a series of simultaneous autoregressive(SAR_(err))models.Results:Spatial distribution of β_(sor)of Lauraceae is positively correlated with latitude,showing an inverse rela-tionship to the latitudinalα-diversity(species richness)gradient.High β_(sor) occurs at the boundaries of the warm temperate and subtropical zones and at the Qinghai-Tibet Plateau due to high β_(sne).The optimized SAR_(err) model explainsβ_(sor) andβ_(sne) well,but notβ_(sim).Current mean annual temperature determinesβ_(sor) and β_(sne) of Lauraceae more than anomalies and velocities of temperature or precipitation since the Last Glacial Maximum.Conclusions:Current low temperatures and high climatic heterogeneity are the main factors explaining the high multi-siteβ-diversity of Lauraceae.In contrast to analyses of the β-diversity of entire species assemblages,studies of single plant families can provide complementary insights into the drivers of β-diversity of evolutionarily more narrowly defined entities.展开更多
Accurate multi-step PM_(2.5)(particulate matter with diameters≤2.5 um)concentration prediction is critical for humankinds’health and air populationmanagement because it could provide strong evidence for decisionmaki...Accurate multi-step PM_(2.5)(particulate matter with diameters≤2.5 um)concentration prediction is critical for humankinds’health and air populationmanagement because it could provide strong evidence for decisionmaking.However,it is very challenging due to its randomness and variability.This paper proposed a novel method based on convolutional neural network(CNN)and long-short-term memory(LSTM)with a space-shared mechanism,named space-shared CNN-LSTM(SCNN-LSTM)for multi-site dailyahead multi-step PM_(2.5)forecasting with self-historical series.The proposed SCNN-LSTM contains multi-channel inputs,each channel corresponding to one-site historical PM_(2.5)concentration series.In which,CNN and LSTM are used to extract each site’s rich hidden feature representations in a stack mode.Especially,CNN is to extract the hidden short-time gap PM_(2.5)concentration patterns;LSTM is to mine the hidden features with long-time dependency.Each channel extracted features aremerged as the comprehensive features for future multi-step PM_(2.5)concentration forecasting.Besides,the space-shared mechanism is implemented by multi-loss functions to achieve space information sharing.Therefore,the final features are the fusion of short-time gap,long-time dependency,and space information,which enables forecasting more accurately.To validate the proposed method’s effectiveness,the authors designed,trained,and compared it with various leading methods in terms of RMSE,MAE,MAPE,and R^(2)on four real-word PM_(2.5)data sets in Seoul,South Korea.The massive experiments proved that the proposed method could accurately forecast multi-site multi-step PM_(2.5)concentration only using self-historical PM_(2.5)concentration time series and running once.Specifically,the proposed method obtained averaged RMSE of 8.05,MAE of 5.04,MAPE of 23.96%,and R^(2)of 0.7 for four-site daily ahead 10-hourPM_(2.5)concentration forecasting.展开更多
Cellulose nanofibrils(CNFs)are promising sustainable materials that can be applied to nanocomposites,as well as medical and life-sciences devices.However,methods for the preparation of these important materials are en...Cellulose nanofibrils(CNFs)are promising sustainable materials that can be applied to nanocomposites,as well as medical and life-sciences devices.However,methods for the preparation of these important materials are energy intensive because heating and mechanical disintegration are required to produce cellulose fibers below 100 nm in size.In this study,CNFs were prepared through the multi-site regioselective oxidation of cellulose with 2,2,6,6-tetramethylpiperidine-1-oxyl(TEMPO)and periodate at room temperature(20–25°C),without any mechanical-disintegration treatment.Transmission electron microscopy(TEM)revealed that the CNFs had the average widths of 14.1,55.4,and 81.9 nm for three different treatments.Fourier-transform infrared spectroscopy revealed that carboxyl groups were created on the surfaces of the microfibrils,while X-ray diffraction studies showed that the cellulose I structure was maintained after oxidation,and that the cellulose nanofibril crystallinity index exceeded 70%.These results demonstrate that CNFs can be prepared by multi-site regioselective oxidation at room temperature in the absence of mechanical disintegration.In addition,a model was developed to calculate the total content of carboxylate and aldehyde groups of CNFs prepared by the TEMPO mediate oxidation,the periodate oxidation,and the multi-site regioselective oxidation methods based on the particle width determined by TEM.The calculated values of the model were in good agreement with the total content(experimental value)of carboxylate and aldehyde groups of CNFs prepared by the TEMPO-mediated oxidation and the multi-site regioselective oxidation methods.However,the model was not valid for CNFs prepared by the periodate oxidation method.展开更多
With the advent of spinal cord epidural stimulation techniques,i.e.,electrically enabled motor control(e Emc)in combination with activity dependent locomotor training,humans with traumatic complete sensori-motor par...With the advent of spinal cord epidural stimulation techniques,i.e.,electrically enabled motor control(e Emc)in combination with activity dependent locomotor training,humans with traumatic complete sensori-motor paralysis are able to initiate voluntary leg movements and achieve gains in postural control,and bladder and sexual function(Angeli et al.,2014).展开更多
The multi-sited practices (MSP) policy in China is expected to exert found implications upon uneven distribution of high-quality medical resources,coupled with the widespread phenomenon of physician's informal pra...The multi-sited practices (MSP) policy in China is expected to exert found implications upon uneven distribution of high-quality medical resources,coupled with the widespread phenomenon of physician's informal practices on multiple sites.Since 2009,the Chinese government has upheld a policy that allows medical doctors to take on secondary jobs for the purpose of encouraging talented physicians to work in medical institutions and underdeveloped areas where their expertise is badly needed.This paper focuses on the MSP policy in China by examining how it has been implemented at the national and provincial levels through a review of government documents,statistical information,academic papers,and newspaper accounts.Despite the MSP policy is to offer incentive to physicians at first-tier public hospitals to work in primary care centers or areas where their expertise,the evidence is hard to find.This paper identifies several outstanding challenges to the MSP policy:(1) The importance of the MSP policy which is made by the central government is perceived differently at the provincial level by health officials and hospital administrators;(2) Interest in implementing the policy varies among physicians and hospitals;(3) Concerns about quality control and legal responsibilities for medical doctors to take on secondary jobs are widespread.China's MSP policy differs from the 'dual practice' policy in many countries because of its top-down approach,with its emphasis on government's role and administrative intervention.This paper's findings may be useful for other developing countries where medical expertise is unevenly distributed due to market forces.On the special occasion of the Alma Ata Declaration's 40th anniversary and for the sake of promoting Universal Health Coverage,this paper also aims at sharing with other countries China's experience in trying to develop an adequate force of primary care professionals.At the end of this paper,a four-point proposal is made for policy makers in China.展开更多
The calculation method about infrared multi-sites passive system location is introduced based on the principle of the weighted least square method, and the variance matrix of estimated error is offered. Through deduct...The calculation method about infrared multi-sites passive system location is introduced based on the principle of the weighted least square method, and the variance matrix of estimated error is offered. Through deduction, it can be found out that treated appraise precision can be directly analyzed and deduced without carrying out real measure and reaching estimation value. The simulation result shows that the system performance based on the weighted least square method is much better than the traditional passive location method, and it can be also used for reference to the research of the location algorithm of similar system.展开更多
CO_(2) capture is one of the key technologies for dealing with the global warming and implementing lowcarbon development strategy.The emergence of ionic metal-organic frameworks(I-MOFs)has diversified the field of por...CO_(2) capture is one of the key technologies for dealing with the global warming and implementing lowcarbon development strategy.The emergence of ionic metal-organic frameworks(I-MOFs)has diversified the field of porous materials,which have been extensively applied for gas adsorption and separation.In this work,amino-functionalized imidazolium ionic liquid as organic monodentate ligand was used for one step synthesis microporous Cu based I-MOFs.Precise tuning of the adsorption properties was obtained by incorporating aromatic anions,such as phenoxy,benzene carboxyl,and benzene sulfonic acid group into the I-MOFs via a facile ion exchange method.The new I-MOFs showed high thermal stability and high capacity of 5.4 mmol·g^(-1) under atmospheric conditions for selective adsorption of CO_(2).The active sites of microporous Cu-MOF are the ion basic center and unsaturated metal,and electrostatic attraction and hydroxyl bonding between CO_(2) and modified functional sulfonic groups are responsible for the adsorption.This work provides a feasible strategy for the design of I-MOF for functional gas capture.展开更多
Contamination events in water distribution networks(WDNs)can have a huge impact on water supply and public health;increasingly,online water quality sensors are deployed for real-time detection of contamination events....Contamination events in water distribution networks(WDNs)can have a huge impact on water supply and public health;increasingly,online water quality sensors are deployed for real-time detection of contamination events.Machine learning has been used to integrate multivariate time series water quality data at multiple stations for contamination detection;however,accurate extraction of spatial features in water quality signals remains challenging.This study proposed a contamination detection method based on generative adversarial networks(GANs).The GAN model was constructed to simultaneously consider the spatial correlation between sensor locations and temporal information of water quality indicators.The model consists of two networksda generator and a discriminatordthe outputs of which are used to measure the degree of abnormality of water quality data at each time step,referred to as the anomaly score.Bayesian sequential analysis is used to update the likelihood of event occurrence based on the anomaly scores.Alarms are then generated from the fusion of single-site and multi-site models.The proposed method was tested on a WDN for various contamination events with different characteristics.Results showed high detection performance by the proposed GAN method compared with the minimum volume ellipsoid benchmark method for various contamination amplitudes.Additionally,the GAN method achieved high accuracy for various contamination events with different amplitudes and numbers of anomalous water quality parameters,and water quality data from different sensor stations,highlighting its robustness and potential for practical application to real-time contamination events.展开更多
A highly effective medicine is urgently required to cure coronavirus disease 2019(COVID-19).For the purpose,we developed a molecular docking based webserver,namely D3 Targets-2019-nCoV,with two functions,one is for pr...A highly effective medicine is urgently required to cure coronavirus disease 2019(COVID-19).For the purpose,we developed a molecular docking based webserver,namely D3 Targets-2019-nCoV,with two functions,one is for predicting drug targets for drugs or active compounds observed from clinic or in vitro/in vivo studies,the other is for identifying lead compounds against potential drug targets via docking.This server has its unique features,(1)the potential target proteins and their different conformations involving in the whole process from virus infection to replication and release were included as many as possible;(2)all the potential ligand-binding sites with volume larger than 200 A^3 on a protein structure were identified for docking;(3)correlation information among some conformations or binding sites was annotated;(4)it is easy to be updated,and is accessible freely to public(https://www.d3 pharma.com/D3 Targets-2019-nCoV/index.php).Currently,the webserver contains 42 proteins[20 severe acute respiratory syndrome-related coronavirus 2(SARS-CoV-2)encoded proteins and 22 human proteins involved in virus infection,replication and release]with 69 different conformations/structures and 557 potential ligand-binding pockets in total.With 6 examples,we demonstrated that the webserver should be useful to medicinal chemists,pharmacologists and clinicians for efficiently discovering or developing effective drugs against the SARS-CoV-2 to cure COVID-19.展开更多
An essential task in evaluating global water resource and pollution problems is to obtain the optimum set of parameters in hydrological models through calibra- tion and validation. For a large-scale watershed, single-...An essential task in evaluating global water resource and pollution problems is to obtain the optimum set of parameters in hydrological models through calibra- tion and validation. For a large-scale watershed, single-site calibration and validation may ignore spatial heterogeneity and may not meet the needs of the entire watershed. The goal of this study is to apply a multi-site calibration and validation of the Soil and Water Assessment Tool (SWAT), using the observed flow data at three monitoring sites within the Baihe watershed of the Miyun Reservoir watershed, China. Our results indicate that the multi-site calibration parameter values are more reasonable than those obtained from single-site calibrations. These results are mainly due to significant differences in the topographic factors over the large-scale area, human activities and climate variability. The multi-site method involves the division of the large watershed into smaller watersheds, and applying the calibrated parameters of the multi-site calibration to the entire watershed. It was anticipated that this case study could provide experience of multi-site calibration in a large-scale basin, and provide a good foundation for the simulation of other pollutants in follow- up work in the Miyun Reservoir watershed and other similar large areas.展开更多
基金the partial support of this work by Shahid Chamran Research Council
文摘A highly effective and mild protocol for ring opening of epoxides with NH4SCN in the presence of catalytic amount of a multi- site phase-transfer catalyst, α,α',α"-N-hexakis(triethylammoniummethylene chloride)-melamine, is developed. A variety of ^-hydroxy thiocyanates as important intermediates in agricultural and pharmaceutical chemistry were obtained in high yields with excellent regioselectivity and in short reaction times. 2009 Ali Reza Kiasat. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.
基金This work was financially supported by the National Key Research and Development Program of China(Grant No.2016YFC0502101)the Second Tibetan Plateau Scientific Expedition and Research Program(STEP)(Grant No.SQ2019QZKK1603)a Visiting Scholarship funded by the China Scholarship Council(Grant No.202004910612).
文摘Background:We aimed to characterise the geographical distribution of Sørensen-based multi-site dissimilarity(β_(sor))and its underlying true turnover(β_(sim))and nestedness(βsne)components for Chinese Lauraceae and to analyse their relationships to current climate and past climate change.Methods:We used ensembles of small models(ESMs)to map the current distributions of 353 Lauraceae species in China and calculated β_(sor) and its β_(sim) and β_(sne) components.We tested the relationship between β_(sor),β_(sne) and β_(sim) with current climate and past climate change related predictors using a series of simultaneous autoregressive(SAR_(err))models.Results:Spatial distribution of β_(sor)of Lauraceae is positively correlated with latitude,showing an inverse rela-tionship to the latitudinalα-diversity(species richness)gradient.High β_(sor) occurs at the boundaries of the warm temperate and subtropical zones and at the Qinghai-Tibet Plateau due to high β_(sne).The optimized SAR_(err) model explainsβ_(sor) andβ_(sne) well,but notβ_(sim).Current mean annual temperature determinesβ_(sor) and β_(sne) of Lauraceae more than anomalies and velocities of temperature or precipitation since the Last Glacial Maximum.Conclusions:Current low temperatures and high climatic heterogeneity are the main factors explaining the high multi-siteβ-diversity of Lauraceae.In contrast to analyses of the β-diversity of entire species assemblages,studies of single plant families can provide complementary insights into the drivers of β-diversity of evolutionarily more narrowly defined entities.
基金This work was supported by a Research Grant from Pukyong National University(2021).
文摘Accurate multi-step PM_(2.5)(particulate matter with diameters≤2.5 um)concentration prediction is critical for humankinds’health and air populationmanagement because it could provide strong evidence for decisionmaking.However,it is very challenging due to its randomness and variability.This paper proposed a novel method based on convolutional neural network(CNN)and long-short-term memory(LSTM)with a space-shared mechanism,named space-shared CNN-LSTM(SCNN-LSTM)for multi-site dailyahead multi-step PM_(2.5)forecasting with self-historical series.The proposed SCNN-LSTM contains multi-channel inputs,each channel corresponding to one-site historical PM_(2.5)concentration series.In which,CNN and LSTM are used to extract each site’s rich hidden feature representations in a stack mode.Especially,CNN is to extract the hidden short-time gap PM_(2.5)concentration patterns;LSTM is to mine the hidden features with long-time dependency.Each channel extracted features aremerged as the comprehensive features for future multi-step PM_(2.5)concentration forecasting.Besides,the space-shared mechanism is implemented by multi-loss functions to achieve space information sharing.Therefore,the final features are the fusion of short-time gap,long-time dependency,and space information,which enables forecasting more accurately.To validate the proposed method’s effectiveness,the authors designed,trained,and compared it with various leading methods in terms of RMSE,MAE,MAPE,and R^(2)on four real-word PM_(2.5)data sets in Seoul,South Korea.The massive experiments proved that the proposed method could accurately forecast multi-site multi-step PM_(2.5)concentration only using self-historical PM_(2.5)concentration time series and running once.Specifically,the proposed method obtained averaged RMSE of 8.05,MAE of 5.04,MAPE of 23.96%,and R^(2)of 0.7 for four-site daily ahead 10-hourPM_(2.5)concentration forecasting.
基金This research was funded by The Talents Project for Harbin Science and Technology Innovation,grant number 2016RAXXJ006China Postdoctoral Science Foundation,grant number 2017M611341.
文摘Cellulose nanofibrils(CNFs)are promising sustainable materials that can be applied to nanocomposites,as well as medical and life-sciences devices.However,methods for the preparation of these important materials are energy intensive because heating and mechanical disintegration are required to produce cellulose fibers below 100 nm in size.In this study,CNFs were prepared through the multi-site regioselective oxidation of cellulose with 2,2,6,6-tetramethylpiperidine-1-oxyl(TEMPO)and periodate at room temperature(20–25°C),without any mechanical-disintegration treatment.Transmission electron microscopy(TEM)revealed that the CNFs had the average widths of 14.1,55.4,and 81.9 nm for three different treatments.Fourier-transform infrared spectroscopy revealed that carboxyl groups were created on the surfaces of the microfibrils,while X-ray diffraction studies showed that the cellulose I structure was maintained after oxidation,and that the cellulose nanofibril crystallinity index exceeded 70%.These results demonstrate that CNFs can be prepared by multi-site regioselective oxidation at room temperature in the absence of mechanical disintegration.In addition,a model was developed to calculate the total content of carboxylate and aldehyde groups of CNFs prepared by the TEMPO mediate oxidation,the periodate oxidation,and the multi-site regioselective oxidation methods based on the particle width determined by TEM.The calculated values of the model were in good agreement with the total content(experimental value)of carboxylate and aldehyde groups of CNFs prepared by the TEMPO-mediated oxidation and the multi-site regioselective oxidation methods.However,the model was not valid for CNFs prepared by the periodate oxidation method.
基金supported by Russian Foundation for Fundamental Research No.16-29-08173-ofi-m(YG)Partial support for data analysis and interpretation of the results was provided from the Russian Science Foundation No.14-45-00024(YG)the Craig H.Neilsen Foundation#72940(PKS)
文摘With the advent of spinal cord epidural stimulation techniques,i.e.,electrically enabled motor control(e Emc)in combination with activity dependent locomotor training,humans with traumatic complete sensori-motor paralysis are able to initiate voluntary leg movements and achieve gains in postural control,and bladder and sexual function(Angeli et al.,2014).
文摘The multi-sited practices (MSP) policy in China is expected to exert found implications upon uneven distribution of high-quality medical resources,coupled with the widespread phenomenon of physician's informal practices on multiple sites.Since 2009,the Chinese government has upheld a policy that allows medical doctors to take on secondary jobs for the purpose of encouraging talented physicians to work in medical institutions and underdeveloped areas where their expertise is badly needed.This paper focuses on the MSP policy in China by examining how it has been implemented at the national and provincial levels through a review of government documents,statistical information,academic papers,and newspaper accounts.Despite the MSP policy is to offer incentive to physicians at first-tier public hospitals to work in primary care centers or areas where their expertise,the evidence is hard to find.This paper identifies several outstanding challenges to the MSP policy:(1) The importance of the MSP policy which is made by the central government is perceived differently at the provincial level by health officials and hospital administrators;(2) Interest in implementing the policy varies among physicians and hospitals;(3) Concerns about quality control and legal responsibilities for medical doctors to take on secondary jobs are widespread.China's MSP policy differs from the 'dual practice' policy in many countries because of its top-down approach,with its emphasis on government's role and administrative intervention.This paper's findings may be useful for other developing countries where medical expertise is unevenly distributed due to market forces.On the special occasion of the Alma Ata Declaration's 40th anniversary and for the sake of promoting Universal Health Coverage,this paper also aims at sharing with other countries China's experience in trying to develop an adequate force of primary care professionals.At the end of this paper,a four-point proposal is made for policy makers in China.
基金Supported by the Research Fund for the Department of Science and Technology of Xi'an (No.GG9907)
文摘The calculation method about infrared multi-sites passive system location is introduced based on the principle of the weighted least square method, and the variance matrix of estimated error is offered. Through deduction, it can be found out that treated appraise precision can be directly analyzed and deduced without carrying out real measure and reaching estimation value. The simulation result shows that the system performance based on the weighted least square method is much better than the traditional passive location method, and it can be also used for reference to the research of the location algorithm of similar system.
基金supported by the National Natural Science Foundation of China(Grant No.22272125)Knowledge Innovation Program of Wuhan-Basic Research(Grant No.2022020801010354)+1 种基金Shanxi-Zheda Institute of Advanced Materials and Chemical Engineering(Grant No.2022SX-TD015)Joint Fund of the Yulin University and the Dalian National Laboratory for Clean Energy(Grant No.YLU-DNL Fund 2021021)。
文摘CO_(2) capture is one of the key technologies for dealing with the global warming and implementing lowcarbon development strategy.The emergence of ionic metal-organic frameworks(I-MOFs)has diversified the field of porous materials,which have been extensively applied for gas adsorption and separation.In this work,amino-functionalized imidazolium ionic liquid as organic monodentate ligand was used for one step synthesis microporous Cu based I-MOFs.Precise tuning of the adsorption properties was obtained by incorporating aromatic anions,such as phenoxy,benzene carboxyl,and benzene sulfonic acid group into the I-MOFs via a facile ion exchange method.The new I-MOFs showed high thermal stability and high capacity of 5.4 mmol·g^(-1) under atmospheric conditions for selective adsorption of CO_(2).The active sites of microporous Cu-MOF are the ion basic center and unsaturated metal,and electrostatic attraction and hydroxyl bonding between CO_(2) and modified functional sulfonic groups are responsible for the adsorption.This work provides a feasible strategy for the design of I-MOF for functional gas capture.
基金supported by the National Natural Science Foundation of China(52122901,52079016)Fundamental Research Funds for the Central Universities(DUT21GJ203+1 种基金the UK Royal Society(Ref:IF160108 and IEC\NSFC\170249)sponsored by the China Scholarship Council(202106060094).
文摘Contamination events in water distribution networks(WDNs)can have a huge impact on water supply and public health;increasingly,online water quality sensors are deployed for real-time detection of contamination events.Machine learning has been used to integrate multivariate time series water quality data at multiple stations for contamination detection;however,accurate extraction of spatial features in water quality signals remains challenging.This study proposed a contamination detection method based on generative adversarial networks(GANs).The GAN model was constructed to simultaneously consider the spatial correlation between sensor locations and temporal information of water quality indicators.The model consists of two networksda generator and a discriminatordthe outputs of which are used to measure the degree of abnormality of water quality data at each time step,referred to as the anomaly score.Bayesian sequential analysis is used to update the likelihood of event occurrence based on the anomaly scores.Alarms are then generated from the fusion of single-site and multi-site models.The proposed method was tested on a WDN for various contamination events with different characteristics.Results showed high detection performance by the proposed GAN method compared with the minimum volume ellipsoid benchmark method for various contamination amplitudes.Additionally,the GAN method achieved high accuracy for various contamination events with different amplitudes and numbers of anomalous water quality parameters,and water quality data from different sensor stations,highlighting its robustness and potential for practical application to real-time contamination events.
基金supported by the National Key Research and Development Program of China(2017YFB0202601 and 2016YFA0502301)
文摘A highly effective medicine is urgently required to cure coronavirus disease 2019(COVID-19).For the purpose,we developed a molecular docking based webserver,namely D3 Targets-2019-nCoV,with two functions,one is for predicting drug targets for drugs or active compounds observed from clinic or in vitro/in vivo studies,the other is for identifying lead compounds against potential drug targets via docking.This server has its unique features,(1)the potential target proteins and their different conformations involving in the whole process from virus infection to replication and release were included as many as possible;(2)all the potential ligand-binding sites with volume larger than 200 A^3 on a protein structure were identified for docking;(3)correlation information among some conformations or binding sites was annotated;(4)it is easy to be updated,and is accessible freely to public(https://www.d3 pharma.com/D3 Targets-2019-nCoV/index.php).Currently,the webserver contains 42 proteins[20 severe acute respiratory syndrome-related coronavirus 2(SARS-CoV-2)encoded proteins and 22 human proteins involved in virus infection,replication and release]with 69 different conformations/structures and 557 potential ligand-binding pockets in total.With 6 examples,we demonstrated that the webserver should be useful to medicinal chemists,pharmacologists and clinicians for efficiently discovering or developing effective drugs against the SARS-CoV-2 to cure COVID-19.
基金Acknowledgements The research was funded by National Natural Science Foundation of China (Grant No. 51579011), National Science Foundation for Innovative Research Group (No. 51421065) and State Key Program of National Natural Science of China (Grant No. 41530635).
文摘An essential task in evaluating global water resource and pollution problems is to obtain the optimum set of parameters in hydrological models through calibra- tion and validation. For a large-scale watershed, single-site calibration and validation may ignore spatial heterogeneity and may not meet the needs of the entire watershed. The goal of this study is to apply a multi-site calibration and validation of the Soil and Water Assessment Tool (SWAT), using the observed flow data at three monitoring sites within the Baihe watershed of the Miyun Reservoir watershed, China. Our results indicate that the multi-site calibration parameter values are more reasonable than those obtained from single-site calibrations. These results are mainly due to significant differences in the topographic factors over the large-scale area, human activities and climate variability. The multi-site method involves the division of the large watershed into smaller watersheds, and applying the calibrated parameters of the multi-site calibration to the entire watershed. It was anticipated that this case study could provide experience of multi-site calibration in a large-scale basin, and provide a good foundation for the simulation of other pollutants in follow- up work in the Miyun Reservoir watershed and other similar large areas.