Freeze-thaw stability of starches from different botanical sources: Correlation with structural features

Native starches from twenty-six botanical sources were determined for their structural features and stability against freeze-thaw treatments. Starch gels (5%, w/w) were prepared and repeatedly freeze-thawed up to five cycles by storing at −18 °C for 21 h and then at 30 °C for 3 h. Water release (syneresis) from the thawed gel after the 1st, 3rd and 5th cycle was measured gravimetrically, and evaluated in relation to apparent amylose content (AAC) and distribution of amylopectin branch chains with degree of polymerization 6-12 (APC ratio). Syneresis was not observed for starch gels of cassava, normal and waxy japonica rice up to the 1st, 3rd and 5th cycle, respectively. On the other hand, syneresis rapidly occurred for starch gels of elephant yam, new cocoyam, potato, edible canna, and water yam. Optimal multiple linear regression models were generated to predict individual effect of AAC and APC ratio on syneresis of starch gels. The prediction models illustrated the positive unit-contribution of AAC and negative unit-contribution of APC ratio to syneresis (P < 0.001).     

Reconciling empirical interactions and species coexistence

Coexistence in ecological communities is governed largely by the nature and intensity of species interactions. Countless studies have proposed methods to infer these interactions from empirical data, yet models parameterised using such data often fail to recover observed coexistence patterns. Here, we propose a method to reconcile empirical parameterisations of community dynamics with species‐abundance data, ensuring that the predicted equilibrium is consistent with the observed abundance distribution. To illustrate the approach, we explore two case studies: an experimental freshwater algal community and a long‐term time series of displacement in an intertidal community. We demonstrate how our method helps recover observed coexistence patterns, capture the core dynamics of the system, and, in the latter case, predict the impacts of experimental extinctions. Collectively, these results demonstrate an intuitive approach for reconciling observed and empirical data, improving our ability to explore the links between species interactions and coexistence in natural systems.     

Improving ranking of models for protein complexes with side chain modeling and atomic potentials

An atomically detailed potential for docking pairs of proteins is derived using mathematical programming. A refinement algorithm that builds atomically detailed models of the complex and combines coarse grained and atomic scoring is introduced. The refinement step consists of remodeling the interface side chains of the top scoring decoys from rigid docking followed by a short energy minimization. The refined models are then re‐ranked using a combination of coarse grained and atomic potentials. The docking algorithm including the refinement and re‐ranking, is compared favorably to other leading docking packages like ZDOCK, Cluspro, and PATCHDOCK, on the ZLAB 3.0 Benchmark and a test set of 30 novel complexes. A detailed analysis shows that coarse grained potentials perform better than atomic potentials for realistic unbound docking (where the exact structures of the individual bound proteins are unknown), probably because atomic potentials are more sensitive to local errors. Nevertheless, the atomic potential captures a different signal from the residue potential and as a result a combination of the two scores provides a significantly better prediction than each of the approaches alone. Proteins 2013. © 2012 Wiley Periodicals, Inc.     

多因素影响下的大学校园绿地访问行为对情绪的调节作用研究

基于对北京3所高校的在校大学生（n=609）的调查数据,通过相关分析发现校园绿地访问行为对大学生的情绪具有调节作用,并主要体现在对积极情绪的调节;通过多元线性回归分析发现,在控制了“人口学特征”“潜在动机”“环境认知”“环境特征”的基础上,绿地访问行为仍然对积极情绪的提升具有促进作用（⊿R2=0.023）;校园绿地访问行为受多重因素影响,其中“潜在动机”最主要,对访问频率、访问平均时长、活动类型都有较高影响,此外“环境特征”对访问频率影响较大,而访问时长和活动类型则受“人口学特征”影响较多;基于上述结论,对以促进健康为导向的大学校园绿地规划设计提出了建议。     

暖温带乔木和灌木物候变化及对气候变化的响应

根据2003-2014年气象数据和暖温带3种乔木(辽东栎、五角枫和核桃楸)和3种灌木(土庄绣线菊、毛叶丁香和六道木)的物候观测数据资料, 采用气候倾向率和回归分析等方法, 观察乔木和灌木物候变化特征的差异, 分析温度、降水以及乔木、灌木的物候变化趋势, 同时对气象因子与乔木和灌木物候期的相关关系进行研究。结果表明: ①研究期间, 北京东灵山平均气温呈不显著的上升趋势, 气候倾向率为0.200℃·10a–1, 春季(3–5月)和夏季(6-8月)温度显著上升; 降水量呈下降趋势, 平均减少71.630 mm·10a–1, 总体呈暖、干的趋势。②3种乔木的生长季长度都缩短, 辽东栎、五角枫和核桃楸平均生长季长度分别缩短50.70 d·10 a–1、29.83 d·10a–1和22.36 d·10a–1。3种灌木的生长季长度也都缩短, 土庄绣线菊、毛叶丁香和六道木的平均生长季长度分别缩短42.55 d·10a–1、42.76 d·10a–1和38.15 d·10a–1。乔木和灌木的物候变化趋势相同, 整体表现为春季物候推迟, 秋季物候提前, 生长季长度都缩短且生长季长度相差不大。乔木和灌木都表现出芽期推迟最明显, 每10年推迟达19天以上。③乔木和灌木各物候期与气温总体表现为负相关, 即气温升高, 物候期提前, 其相关性显示出夏季(6-8月)温度对植被物候期影响较大, 夏季温度与各物候期表现为正相关, 即夏季温度升高, 物候期推迟。同时乔木和灌木与总体降水没有明显的相关关系, 但秋季物候与不同时段降水表现不同的相关性, 由此可知夏季温度变化对木本植物春季物候(出芽期、展叶期和首花期)的影响更大, 而秋季物候(叶变色期和落叶期)受温度和降水共同影响。     

基于卫星遥感数据的黄淮海地区植被覆盖时空变化特征

利用1982—2003年GIMMS NDVI遥感数据,在进行合成、重采样和时间序列滤波处理的基础上,采用线性趋势分析、经验正交函数分解等方法,对中国黄淮海地区植被覆盖的时空特征进行了研究。结果表明:22年来黄淮海地区植被覆盖总体上呈略微增加的趋势,且该区域生长季有提前和延长的趋势;黄淮海大部分地区植被活动在增强的同时,局部地区出现了植被退化现象;从季节变化上看,春季上升和夏季下降趋势明显;林地为主的自然植被、草甸类自然植被和所有农业植被未变化类别占主导地位,而草原植被则以增加趋势为主。主要生长季的NDVI距平EOF分析表明,第1模态的主要特征是区域中间、北部和南端为正,四周为负变化;第2模态的主要特征是从东南向西北由正到负变化且正值区明显偏多;第3模态从东南向西北呈现"正-负-正"的空间分布,其中负值区大部分为以林地为主的自然植被区和一年一熟农业植被,正值区大部分为农耕区和草原牧区,该模态大致反映了农牧区和林区的NDVI分布型。     

漓江流域生态系统服务价值最大化的土地利用结构优化

土地利用结构优化是促进生态系统可持续发展的重中之重,而生态管理的最终目标是优化生态系统服务,使生态系统提供的服务达到最大化。选择典型生态脆弱区漓江流域为研究区,将整个生态系统服务价值的最大化作为研究目标,首先结合野外实验和五期Landsat高分遥感影像获取基础数据,对研究区1998-2018年各项生态系统服务价值进行估算,然后结合灰色线性模型对2018-2028年价值进行预测,借助Lingo软件提出生态效益最大化的土地结构优化方案,进而对优化前后研究区生态系统服务价值进行比较与分析。结果表明：（1）近20年间研究区主要土地利用类型一直以林地与耕地为主,所占比例保持在整个流域的95%。水域与耕地面积逐年减少,林地、建设用地及未利用地面积持续增加。此外,未利用地面积发生的变化最为显著,增加了近30倍,主要由林地与耕地转变而来。（2）研究区生态系统服务价值总体约减少了19.55×10⁶元,呈现先上升后下降趋势,并将长期处于下降趋势,至2028年时流域生态系统服务价值将减少至8067.43×10⁶元。在流域整体生态系统中,林地价值最高,在历年约占流域总价值的86%,其次是水域及耕地,分别占比8%、6%。（3）对研究区进行优化后,漓江流域总生态系统服务价值增长了2%,其中主要来源于林地与水域面积的增加,提高了生态系统调节服务的供给能力,耕地、建设用地面积略微增加,未利用地面积显著减少,基本与2008年水平持平。本研究通过优化喀斯特地区关键生态系统服务价值,为该区域生态管理提供科学支撑。     

A quantitative structure-activity relationship study for structurally diverse HIV-1 protease inhibitors: contribution of conformational flexibility to inhibitory activity

In this study, we investigated by linear regression model the SAR data of the 15 HIV-1 protease inhibitors possessing structurally diverse scaffolds. First, a regression model was developed only using the enzyme-inhibitor interaction energy as a term of the model, but did not provide a good correlation with the inhibitory activity (R² = 0.580 and Q² = 0.500). Then, we focused on the conformational flexibility of the inhibitors which may represent the diversity of the inhibitors, and added two conformational parameters into the model, respectively: the number of rotatable bonds of ligands (ΔSrot) and the distortion energy of ligands (ΔElig). The regression model by adding ΔElig successfully improved the quality of the model (R² = 0.771 and Q² = 0.713) while the model with ΔSrot was unsuccessful. The prediction for a training inhibitor by the ΔElig model also showed good agreement with experimental activity. These results suggest that the conformational flexibility of HIV-1 protease inhibitors directly contributes to the enzyme inhibition.