蒸散发是地表水文循环和能量交换过程的重要组成部分,且在高寒山区有极强的时空异质性,准确模拟蒸散发对于研究高寒山区水文循环过程有着重要的意义。CLM5.0(Community Land Model5.0)是CLM模式的最新版本,具有较为完善的水文循环机制,...蒸散发是地表水文循环和能量交换过程的重要组成部分,且在高寒山区有极强的时空异质性,准确模拟蒸散发对于研究高寒山区水文循环过程有着重要的意义。CLM5.0(Community Land Model5.0)是CLM模式的最新版本,具有较为完善的水文循环机制,是目前国际上发展最为完善的陆面过程模式之一。基于典型高寒山区黑河上游五个观测站的观测数据,对CLM5.0的蒸散发模拟性能进行评估。结果表明:CLM5.0在模拟蒸散发时结果总体上可信,其R值的范围在0.601~0.839之间,RSR值的范围在0.964~1.145之间,BIAS值的范围在^(-1).220~-0.597 mm·d^(-1)之间。说明CLM5.0在高寒山区可以较好地捕捉观测到蒸散发的时间趋势,但仍存在一定的低估。非生长季的BIAS值的范围在-0.904~-0.367 mm·d^(-1)之间,生长季的BIAS值的范围在-2.094~-0.794 mm·d^(-1)之间,这表明蒸散发模拟值的低估主要来自生长季的模拟。高寒草甸上R值的范围在0.299~0.651之间,RSR值的范围在1.135~1.332之间,高寒草地上R值为0.209,RSR值为1.450,因此,CLM5.0在草甸的模拟性能优于草地。CLM5.0白天R值的范围在0.605~0.840之间,RSR值的范围在0.252~1.193之间,夜晚R值的范围在0.344~0.651之间,RSR值的范围在0.482~2.966之间,对比可知CLM5.0在白天模拟蒸散发的性能优于夜晚。这些结论可为CLM5.0的应用和改进提供科学依据。展开更多
土壤温度反映土壤的热状态,对地表能量交换起重要作用,是影响土壤水热再分配的关键性因素。高寒山区水热传输复杂且特殊,准确模拟土壤温度对于研究高寒山区水循环过程有重要意义。CLM 5.0(Community Land Model 5.0)是CLM模式的最新版本...土壤温度反映土壤的热状态,对地表能量交换起重要作用,是影响土壤水热再分配的关键性因素。高寒山区水热传输复杂且特殊,准确模拟土壤温度对于研究高寒山区水循环过程有重要意义。CLM 5.0(Community Land Model 5.0)是CLM模式的最新版本,是目前国际上最先进的陆面过程模式之一。本文基于黑河流域上游9个典型观测站实测数据,对CLM 5.0的土壤温度模拟性能进行评估。结果表明:(1)CLM 5.0可以很好地模拟土壤温度在高寒山区的年内变化和年际变化,但模拟值相较实测值普遍存在低估。(2)CLM 5.0对土壤温度的模拟性能在高寒草甸略高于草地,土壤浅层优于深层。(3)CLM 5.0模拟的土壤温度在生长季和非生长季均呈现低估,且非生长季低估更明显;在冻结期和非冻结期均为低估,且冻结期低估更明显。(4)非生长季土壤温度的明显低估主要是冻结期土壤温度的明显低估引起,CLM 5.0中土壤冰的模拟偏差是主要原因。以上结论可为陆面过程模式CLM 5.0在高寒山区的应用及改进提供科学依据。展开更多
运用计算机模拟对当归中具有抗肿瘤活性的化学成分进行虚拟筛选.使用Sybyl软件的Surflex-dock模块对小分子与血管内皮生长因子受体进行分子对接,通过Total Score函数分值判断配体分子结合能力,筛选活性化合物.根据Lipinski五法则,使用Di...运用计算机模拟对当归中具有抗肿瘤活性的化学成分进行虚拟筛选.使用Sybyl软件的Surflex-dock模块对小分子与血管内皮生长因子受体进行分子对接,通过Total Score函数分值判断配体分子结合能力,筛选活性化合物.根据Lipinski五法则,使用Discovery Studio 2019 Client的Filter by Lipinski模块进行类药性预筛选评估.使用Swiss ADME和Discovery Studio 2019 Client软件中ADMET descriptors预测所研究化合物的药动学特性.最后利用分子对接预测化合物与靶点蛋白的相互作用模式.结果显示化合物37(阿魏酸)具有最佳药物样特性,与VEGFR具有较高的结合能力,通过体外Biacore分析得到进一步验证.展开更多
The model performance in simulating soil water content(SWC) is crucial for successfully modeling earth’s system,especially in high mountainous areas.In this study,the performance of Community Land Model 5.0(CLM5.0) i...The model performance in simulating soil water content(SWC) is crucial for successfully modeling earth’s system,especially in high mountainous areas.In this study,the performance of Community Land Model 5.0(CLM5.0) in simulating liquid SWC was evaluated against observations from nine in-situ sites in the upper reach of the Heihe River Watershed(HRW),Northwest China.The CLM5.0 shows reliable performance in the study area with correlation coefficients(R) ranging between 0.79–0.93,root mean standard errors(RMSE)ranging between 0.044–0.097 m^(3)/m^(3),and the mean bias(BIAS) ranging between-0.084–0.061 m^(3)/m^(3).The slightly worse performance of CLM5.0 than CLM4.5 on alpine meadow and grassland is mainly caused by the revised canopy interception parameterization.The CLM5.0 overestimates interception and underestimates evapotranspiration(ET) on both alpine meadow and grassland during the growth period.The systematical overestimations at all the grassland sites indicate that the underestimation of ET is much larger than the overestimation of interception on grassland during growth period,while the errors of simulated interception and ET are partially canceled out on alpine meadow.Moreover,the underestimation of ET is more responsible for the overestimation of SWC than the overestimation of interception in the high mountainous area.It is necessary to estimate reasonable empirical parameter α(proportion of leaf water collection area) in interception parameterization scheme and further improve the dry surface layerbased soil evaporation resistance parameterization introduced in CLM5.0 in future researches.The performance of CLM5.0 is better under completely frozen stage than thawing stage and freezing stage,because of low variations of liquid SWC caused by extremely low hydraulic conductivity of soils.The underestimation of liquid SWC under frozen state is caused by underestimation of soil temperature,which leads to more ice mass and less liquid water in total water content.展开更多
文摘运用计算机模拟对当归中具有抗肿瘤活性的化学成分进行虚拟筛选.使用Sybyl软件的Surflex-dock模块对小分子与血管内皮生长因子受体进行分子对接,通过Total Score函数分值判断配体分子结合能力,筛选活性化合物.根据Lipinski五法则,使用Discovery Studio 2019 Client的Filter by Lipinski模块进行类药性预筛选评估.使用Swiss ADME和Discovery Studio 2019 Client软件中ADMET descriptors预测所研究化合物的药动学特性.最后利用分子对接预测化合物与靶点蛋白的相互作用模式.结果显示化合物37(阿魏酸)具有最佳药物样特性,与VEGFR具有较高的结合能力,通过体外Biacore分析得到进一步验证.
基金partially funded by the National Natural Science Foundation of China (41877148 and 42030501)Key Laboratory of Ecohydrology of Inland River Basin,Chinese Academy of Sciences。
文摘The model performance in simulating soil water content(SWC) is crucial for successfully modeling earth’s system,especially in high mountainous areas.In this study,the performance of Community Land Model 5.0(CLM5.0) in simulating liquid SWC was evaluated against observations from nine in-situ sites in the upper reach of the Heihe River Watershed(HRW),Northwest China.The CLM5.0 shows reliable performance in the study area with correlation coefficients(R) ranging between 0.79–0.93,root mean standard errors(RMSE)ranging between 0.044–0.097 m^(3)/m^(3),and the mean bias(BIAS) ranging between-0.084–0.061 m^(3)/m^(3).The slightly worse performance of CLM5.0 than CLM4.5 on alpine meadow and grassland is mainly caused by the revised canopy interception parameterization.The CLM5.0 overestimates interception and underestimates evapotranspiration(ET) on both alpine meadow and grassland during the growth period.The systematical overestimations at all the grassland sites indicate that the underestimation of ET is much larger than the overestimation of interception on grassland during growth period,while the errors of simulated interception and ET are partially canceled out on alpine meadow.Moreover,the underestimation of ET is more responsible for the overestimation of SWC than the overestimation of interception in the high mountainous area.It is necessary to estimate reasonable empirical parameter α(proportion of leaf water collection area) in interception parameterization scheme and further improve the dry surface layerbased soil evaporation resistance parameterization introduced in CLM5.0 in future researches.The performance of CLM5.0 is better under completely frozen stage than thawing stage and freezing stage,because of low variations of liquid SWC caused by extremely low hydraulic conductivity of soils.The underestimation of liquid SWC under frozen state is caused by underestimation of soil temperature,which leads to more ice mass and less liquid water in total water content.
