Cofactor‐binding sites in proteins of deviating sequence: Comparative analysis and clustering in torsion angle,cavity, and fold space

Small molecules are recognized in protein‐binding pockets through surface‐exposed physicochemical properties. To optimize binding, they have to adopt a conformation corresponding to a local energy minimum within the formed protein–ligand complex. However, their conformational flexibility makes them competent to bind not only to homologous proteins of the same family but also to proteins of remote similarity with respect to the shape of the binding pockets and folding pattern. Considering drug action, such observations can give rise tounexpected and undesired cross reactivity. In this study, datasets of six different cofactors (ADP, ATP, NAD(P)(H), FAD, and acetyl CoA, sharing an adenosine diphosphate moiety as common substructure), observed in multiple crystal structures of protein–cofactor complexes exhibiting sequence identity below 25%, have been analyzed for the conformational properties of the bound ligands, the distribution of physicochemical properties in the accommodating protein‐binding pockets, and the local folding patterns next to the cofactor‐binding site. State‐of‐the‐art clustering techniques have been applied to group the different protein–cofactor complexes in the different spaces. Interestingly, clustering in cavity (Cavbase) and fold space (DALI) reveals virtually the same data structuring. Remarkable relationships can be found among the different spaces. They provide information on how conformations are conserved across the host proteins and which distinct local cavity and fold motifs recognize the different portions of the cofactors. In those cases, where different cofactors are found to be accommodated in a similar fashion to the same fold motifs, only a commonly shared substructure of the cofactors is used for the recognition process. Proteins 2012. © 2011 Wiley Periodicals, Inc.     

Accuracy of side-chain prediction upon near-native protein backbones generated by ab initio folding methods

The ab initio folding problem can be divided into two sequential tasks of approximately equal computational complexity: the generation of native-like backbone folds and the positioning of side chains upon these backbones. The prediction of side-chain conformation in this context is challenging, because at best only the near-native global fold of the protein is known. To test the effect of displacements in the protein backbones on side-chain prediction for folds generated ab initio, sets of near-native backbones (≤ 4 Å Cα RMS error) for four small proteins were generated by two methods. The steric environment surrounding each residue was probed by placing the side chains in the native conformation on each of these decoys, followed by torsion-space optimization to remove steric clashes on a rigid backbone. We observe that on average 40% of the χ1 angles were displaced by 40° or more, effectively setting the limits in accuracy for side-chain modeling under these conditions. Three different algorithms were subsequently used for prediction of side-chain conformation. The average prediction accuracy for the three methods was remarkably similar: 49% to 51% of the χ1 angles were predicted correctly overall (33% to 36% of the χ1+2 angles). Interestingly, when the inter-side-chain interactions were disregarded, the mean accuracy increased. A consensus approach is described, in which side-chain conformations are defined based on the most frequently predicted χ angles for a given method upon each set of near-native backbones. We find that consensus modeling, which de facto includes backbone flexibility, improves side-chain prediction: χ1 accuracy improved to 51–54% (36–42% of χ1+2). Implications of a consensus method for ab initio protein structure prediction are discussed. Proteins 33:204–217, 1998. © 1998 Wiley-Liss, Inc.     

The Crossmodal Congruency Task as a Means to Obtain an Objective Behavioral Measure in the Rubber Hand Illusion Paradigm

The rubber hand illusion (RHI) is a popular experimental paradigm. Participants view touch on an artificial rubber hand while the participants'' own hidden hand is touched. If the viewed and felt touches are given at the same time then this is sufficient to induce the compelling experience that the rubber hand is one''s own hand. The RHI can be used to investigate exactly how the brain constructs distinct body representations for one''s own body. Such representations are crucial for successful interactions with the external world. To obtain a subjective measure of the RHI, researchers typically ask participants to rate statements such as "I felt as if the rubber hand were my hand". Here we demonstrate how the crossmodal congruency task can be used to obtain an objective behavioral measure within this paradigm.The variant of the crossmodal congruency task we employ involves the presentation of tactile targets and visual distractors. Targets and distractors are spatially congruent (i.e. same finger) on some trials and incongruent (i.e. different finger) on others. The difference in performance between incongruent and congruent trials - the crossmodal congruency effect (CCE) - indexes multisensory interactions. Importantly, the CCE is modulated both by viewing a hand as well as the synchrony of viewed and felt touch which are both crucial factors for the RHI.The use of the crossmodal congruency task within the RHI paradigm has several advantages. It is a simple behavioral measure which can be repeated many times and which can be obtained during the illusion while participants view the artificial hand. Furthermore, this measure is not susceptible to observer and experimenter biases. The combination of the RHI paradigm with the crossmodal congruency task allows in particular for the investigation of multisensory processes which are critical for modulations of body representations as in the RHI.     

Estimating the ability of plants to plastically track temperature‐mediated shifts in the spring phenological optimum

One consequence of rising spring temperatures is that the optimum timing of key life‐history events may advance. Where this is the case, a population's fate may depend on the degree to which it is able to track a change in the optimum timing either via plasticity or via adaptation. Estimating the effect that temperature change will have on optimum timing using standard approaches is logistically challenging, with the result that very few estimates of this important parameter exist. Here we adopt an alternative statistical method that substitutes space for time to estimate the temperature sensitivity of the optimum timing of 22 plant species based on >200 000 spatiotemporal phenological observations from across the United Kingdom. We find that first leafing and flowering dates are sensitive to forcing (spring) temperatures, with optimum timing advancing by an average of 3 days °C^?1 and plastic responses to forcing between ?3 and ?8 days °C^?1. Chilling (autumn/winter) temperatures and photoperiod tend to be important cues for species with early and late phenology, respectively. For most species, we find that plasticity is adaptive, and for seven species, plasticity is sufficient to track geographic variation in the optimum phenology. For four species, we find that plasticity is significantly steeper than the optimum slope that we estimate between forcing temperature and phenology, and we examine possible explanations for this countergradient pattern, including local adaptation.     

Assessment of a livestock GPS collar based on an open‐source datalogger informs best practices for logging intensity

Ecologists have used Global Positioning Systems (GPS) to track animals for 30 years. Issues today include logging frequency and precision in estimating space use and travel distances, as well as battery life and cost. We developed a low‐cost (~US$125), open‐source GPS datalogger based on Arduino. To test the system, we collected positions at 20‐s intervals for several 1‐week durations from cattle and sheep on rangeland in North Dakota. We tested two questions of broad interest to ecologists who use GPS collars to track animal movements: (1) How closely do collared animals cluster in their herd? (2) How well do different logging patterns estimate patch occupancy and total daily distance traveled? Tested logging patterns included regular logging (one position every 5 or 10 min), and burst logging (positions recorded at 20‐s intervals for 5 or 10 min per hour followed by a sleep period). Collared sheep within the same pasture spent 75% of daytime periods within 51 m of each other (mean = 42 m); collared cattle were within 111 m (mean = 76 m). In our comparison of how well different logging patterns estimate space use versus constant logging, the proportion of positions recorded in 1‐ and 16‐ha patches differed by 2%–3% for burst logging and 1% for regular logging. Although all logging patterns underestimated total daily distance traveled, underestimations were corrected by multiplying estimations by regression coefficients estimated by maximum likelihood. Burst logging can extend battery life by a factor of 7. We conclude that a minimum of two collars programmed with burst logging robustly estimate patch use and spatial distribution of grazing livestock herds. Research questions that require accurately estimating travel of individual animals, however, are probably best addressed with regular logging intervals and will thus have greater battery demands than spatial occupancy questions across all GPS datalogger systems.     

Color vision models: Some simulations,a general n‐dimensional model,and the colourvision R package

The development of color vision models has allowed the appraisal of color vision independent of the human experience. These models are now widely used in ecology and evolution studies. However, in common scenarios of color measurement, color vision models may generate spurious results. Here I present a guide to color vision modeling (Chittka (1992, Journal of Comparative Physiology A, 170, 545) color hexagon, Endler & Mielke (2005, Journal Of The Linnean Society, 86, 405) model, and the linear and log‐linear receptor noise limited models (Vorobyev & Osorio 1998, Proceedings of the Royal Society B, 265, 351; Vorobyev et al. 1998, Journal of Comparative Physiology A, 183, 621)) using a series of simulations, present a unified framework that extends and generalize current models, and provide an R package to facilitate the use of color vision models. When the specific requirements of each model are met, between‐model results are qualitatively and quantitatively similar. However, under many common scenarios of color measurements, models may generate spurious values. For instance, models that log‐transform data and use relative photoreceptor outputs are prone to generate spurious outputs when the stimulus photon catch is smaller than the background photon catch; and models may generate unrealistic predictions when the background is chromatic (e.g. leaf reflectance) and the stimulus is an achromatic low reflectance spectrum. Nonetheless, despite differences, all three models are founded on a similar set of assumptions. Based on that, I provide a new formulation that accommodates and extends models to any number of photoreceptor types, offers flexibility to build user‐defined models, and allows users to easily adjust chromaticity diagram sizes to account for changes when using different number of photoreceptors.     

绿色校园视角下的校园绿地建设—以北京林业大学为例

绿色校园建设是推进校园可持续发展、促进环境教育开展的校园重要建设工作之一。校园绿地是校园环境营造与教育功能表现的重要载体,也是绿色校园建设的直接体现。在分析《绿色校园评价标准》中对校园绿地建设评价指标的基础上,以北京林业大学为例,将校园绿地建设现状与指标要求进行对比。认为北京林业大学校园绿地建设在校园绿地总体规划、校园绿地营造、校园植物配置3个层面不仅满足指标要求,也形成了自身校园绿地建设特点,包括以植物观赏型绿地为基底、结合互动参与型与科教示范型绿地的建设体系,与科教场所相得益彰、与生活空间相互渗透、与实习基地相辅相成的3种特色绿地营造形式,以及植物与地形、道路结合形成特色的校园植物景观空间。通过以上研究,希望对当前绿色校园视角下的校园绿地建设提供借鉴,同时提出北京林业大学校园绿地未来的建设愿景与方向。     

城市公园绿地可达性分析——以沈阳市铁西区为例

公园绿地作为城市重要的自然景观元素,其可达性是体现公园绿地所提供的自然服务能否被市民便捷、公平享用的一个重要指标.对可达性理论进行深入研究,从而更加准确、真实地对公园绿地可达性进行评价是目前亟需解决的问题.本文基于QuickBird卫星影像和GIS平台,以沈阳市铁西区为例,选取步行、非机动车、机动车和公共交通4种方式来定量评价公园绿地的可达性,并对4种交通方式下公园绿地可达区的空间分布、可达面积及可达人口的数量差异进行对比分析.结果表明： 沈阳市铁西区公园绿地数量较少且分布不均衡,表现为西南部及中心区域公园绿地的可达性较好,边缘区域可达性较差,东部和北部边缘可达性最差;各交通方式下公园绿地的可达性存在较大差异,机动车可达性最好,其次为非机动车和公共交通,步行可达性最差：近九成的居民可以采用步行30 min、非机动车和公共交通15 min、机动车10 min的方式到达最近的公园绿地.该研究对城市公园绿地可达性理论的深入、系统研究提供了一种新思路,对基于可达性的绿地空间布局优化具有重要的现实意义.     

Assessing the impact of deforestation and climate change on the range size and environmental niche of bird species in the Atlantic forests,Brazil

Aim Habitat loss and climate change are two major drivers of biological diversity. Here we quantify how deforestation has already changed, and how future climate scenarios may change, environmental conditions within the highly disturbed Atlantic forests of Brazil. We also examine how environmental conditions have been altered within the range of selected bird species. Location Atlantic forests of south‐eastern Brazil. Methods The historical distribution of 21 bird species was estimated using Maxent . After superimposing the present‐day forest cover, we examined the environmental niches hypothesized to be occupied by these birds pre‐ and post‐deforestation using environmental niche factor analysis (ENFA). ENFA was also used to compare conditions in the entire Atlantic forest ecosystem pre‐ and post‐deforestation. The relative influence of land use and climate change on environmental conditions was examined using analysis of similarity and principal components analysis. Results Deforestation in the region has resulted in a decrease in suitable habitat of between 78% and 93% for the Atlantic forest birds included here. Further, Atlantic forest birds today experience generally wetter and less seasonal forest environments than they did historically. Models of future environmental conditions within forest remnants suggest generally warmer conditions and lower annual variation in rainfall due to greater precipitation in the driest quarter of the year. We found that deforestation resulted in a greater divergence of environmental conditions within Atlantic forests than that predicted by climate change. Main conclusions The changes in environmental conditions that have occurred with large‐scale deforestation suggest that selective regimes may have shifted and, as a consequence, spatial patterns of intra‐specific variation in morphology, behaviour and genes have probably been altered. Although the observed shifts in available environmental conditions resulting from deforestation are greater than those predicted by climate change, the latter will result in novel environments that exceed temperatures in any present‐day climates and may lead to biotic attrition unless organisms can adapt to these warmer conditions. Conserving intra‐specific diversity over the long term will require considering both how changes in the recent past have influenced contemporary populations and the impact of future environmental change.