Combined monte carlo and molecular dynamics simulation of fully hydrated dioleyl and palmitoyl-oleyl phosphatidylcholine lipid bilayers

We have applied a new equilibration procedure for the atomic level simulation of a hydrated lipid bilayer to hydrated bilayers of dioleyl-phosphatidylcholine (DOPC) and palmitoyl-oleyl phosphatidylcholine (POPC). The procedure consists of alternating molecular dynamics trajectory calculations in a constant surface tension and temperature ensemble with configurational bias Monte Carlo moves to different regions of the configuration space of the bilayer in a constant volume and temperature ensemble. The procedure is applied to bilayers of 128 molecules of POPC with 4628 water molecules, and 128 molecules of DOPC with 4825 water molecules. Progress toward equilibration is almost three times as fast in central processing unit (CPU) time compared with a purely molecular dynamics (MD) simulation. Equilibration is complete, as judged by the lack of energy drift in 200-ps runs of continuous MD. After the equilibrium state was reached, as determined by agreement between the simulation volume per lipid molecule with experiment, continuous MD was run in an ensemble in which the lateral area was restrained to fluctuate about a mean value and a pressure of 1 atm applied normal to the bilayer surface. Three separate continuous MD runs, 200 ps in duration each, separated by 10,000 CBMC steps, were carried out for each system. Properties of the systems were calculated and averaged over the three separate runs. Results of the simulations are presented and compared with experimental data and with other recent simulations of POPC and DOPC. Analysis of the hydration environment in the headgroups supports a mechanism by which unsaturation contributes to reduced transition temperatures. In this view, the relatively horizontal orientation of the unsaturated bond increases the area per lipid, resulting in increased water penetration between the headgroups. As a result the headgroup-headgroup interactions are attenuated and shielded, and this contributes to the lowered transition temperature.     

Comparing global models of terrestrial net primary productivity (NPP): the importance of water availability

Given that neither absolute measures nor direct model validations of global terrestrial net primary productivity (NPP) are feasible, intercomparison of global NPP models provides an effective tool to check model consistency. For this study, we tested the assumption that water availability is the primary limiting factor of NPP in global terrestrial biospheric models. We compared a water balance coefficient (WBC), calculated as the difference of mean annual precipitation and potential evapotranspiration to NPP for each grid cell (0.5° × 0.5° longitude/latitude) in each of 14 models. We also evaluated different approaches used for introducing water budget limitations on NPP: (1) direct physiological control on evapotranspiration through canopy conductance; (2) climatological computation of constraints from supply/demand for ecosystem productivity; and (3) water limitation inferred from satellite data alone. Plots of NPP vs. WBC showed comparable patterns for the models using the same method for water balance limitation on NPP. While correlation plots revealed similar patterns for most global models, other environmental controls on NPP introduced substantial variability.     

Duplicate <Emphasis Type="Italic">dmbx1</Emphasis>genes regulate progenitor cell cycle and differentiation during zebrafish midbrain and retinal development

Background  

The Dmbx1 gene is important for the development of the midbrain and hindbrain, and mouse gene targeting experiments reveal that this gene is required for mediating postnatal and adult feeding behaviours. A single Dmbx1 gene exists in terrestrial vertebrate genomes, while teleost genomes have at least two paralogs. We compared the loss of function of the zebrafish dmbx1a and dmbx1b genes in order to gain insight into the molecular mechanism by which dmbx1 regulates neurogenesis, and to begin to understand why these duplicate genes have been retained in the zebrafish genome.     

Joint structural and physiological control on the interannual variation in productivity in a temperate grassland: A data‐model comparison

Given the important contributions of semiarid region to global land carbon cycle, accurate modeling of the interannual variability (IAV) of terrestrial gross primary productivity (GPP) is important but remains challenging. By decomposing GPP into leaf area index (LAI) and photosynthesis per leaf area (i.e., GPP_leaf), we investigated the IAV of GPP and the mechanisms responsible in a temperate grassland of northwestern China. We further assessed six ecosystem models for their capabilities in reproducing the observed IAV of GPP in a temperate grassland from 2004 to 2011 in China. We observed that the responses to LAI and GPP_leaf to soil water significantly contributed to IAV of GPP at the grassland ecosystem. Two of six models with prescribed LAI simulated of the observed IAV of GPP quite well, but still underestimated the variance of GPP_leaf, therefore the variance of GPP. In comparison, simulated pattern by the other four models with prognostic LAI differed significantly from the observed IAV of GPP. Only some models with prognostic LAI can capture the observed sharp decline of GPP in drought years. Further analysis indicated that accurately representing the responses of GPP_leaf and leaf stomatal conductance to soil moisture are critical for the models to reproduce the observed IAV of GPP_leaf. Our framework also identified that the contributions of LAI and GPP_leaf to the observed IAV of GPP were relatively independent. We conclude that our framework of decomposing GPP into LAI and GPP_leaf has a significant potential for facilitating future model intercomparison, benchmarking and optimization should be adopted for future data‐model comparisons.     

Commentary: Carbon Metabolism of the Terrestrial Biosphere: A Multitechnique Approach for Improved Understanding

Understanding terrestrial carbon metabolism is critical because terrestrial ecosystems play a major role in the global carbon cycle. Furthermore, humans have severely disrupted the carbon cycle in ways that will alter the climate system and directly affect terrestrial metabolism. Changes in terrestrial metabolism may well be as important an indicator of global change as the changing temperature signal. Improving our understanding of the carbon cycle at various spatial and temporal scales will require the integration of multiple, complementary and independent methods that are used by different research communities. Tools such as air sampling networks, inverse numerical methods, and satellite data (top-down approaches) allow us to study the strength and location of the global- and continental-scale carbon sources and sinks. Bottom-up studies provide estimates of carbon fluxes at finer spatial scales and examine the mechanisms that control fluxes at the ecosystem, landscape, and regional scales. Bottom-up approaches include comparative and process studies (for example, ecosystem manipulative experiments) that provide the necessary mechanistic information to develop and validate terrestrial biospheric models. An iteration and reiteration of top-down and bottom-up approaches will be necessary to help constrain measurements at various scales. We propose a major international effort to coordinate and lead research programs of global scope of the carbon cycle. Received 7 May 1999; accepted 28 September 1999.     

Implementation of a hierarchical global vegetation classification in ecosystem function models

Abstract. We propose an alternative approach for the currently used biogeographic global vegetation classifications. A hierarchical vegetation classification system is proposed for consistent and routine monitoring of global vegetation. Global vegetation is first defined into six classes based on plant canopy structure and dynamics observable by remote sensing from satellites. Additional biome variability is then represented through a remote sensing derived leaf area index map, and direct climate data sets driving an ecosystem model to compute and map net primary production and evapotranspiration. Simulation results from an ecosystem function model suggest that the six canopy structure-based classes are sufficient to represent global variability in these parameters, provided the spatio-temporal variations in Leaf Area Index and climate are characterized accurately. If a bioclimatically based classification is needed for other purposes, our six class approach can be expanded to a possible 21 classes using archived climatic zones. For example, tropical, subtropical, temperate and boreal labels are defined by absolute minimum temperature. Further separation in each class is possible through changes in water availability defined by precipitation and/or soils. The resulting vegetation classes correspond to many of the existing, conventional global vegetation schemes, yet retain the measure of actual vegetation possible because remote sensing first defines the six biome classes in our classification. Vegetation classifications are no longer an end product but a source of initializing data for global ecosystem function models. Remote sensing with biosphere models directly calculates the ecological functions previously inferred from vegetation classifications, but with higher spatial and temporal accuracy.     

A generalized, bioclimatic index to predict foliar phenology in response to climate

The phenological state of vegetation significantly affects exchanges of heat, mass, and momentum between the Earth's surface and the atmosphere. Although current patterns can be estimated from satellites, we lack the ability to predict future trends in response to climate change. We searched the literature for a common set of variables that might be combined into an index to quantify the greenness of vegetation throughout the year. We selected as variables: daylength (photoperiod), evaporative demand (vapor pressure deficit), and suboptimal (minimum) temperatures. For each variable we set threshold limits, within which the relative phenological performance of the vegetation was assumed to vary from inactive (0) to unconstrained (1). A combined Growing Season Index (GSI) was derived as the product of the three indices. Ten‐day mean GSI values for nine widely dispersed ecosystems showed good agreement (r>0.8) with the satellite‐derived Normalized Difference Vegetation Index (NDVI). We also tested the model at a temperate deciduous forest by comparing model estimates with average field observations of leaf flush and leaf coloration. The mean absolute error of predictions at this site was 3 days for average leaf flush dates and 2 days for leaf coloration dates. Finally, we used this model to produce a global map that distinguishes major differences in regional phenological controls. The model appears sufficiently robust to reconstruct historical variation as well as to forecast future phenological responses to changing climatic conditions.     

Long-wavelength sensitive visual pigments of the guppy (<Emphasis Type="Italic">Poecilia reticulata</Emphasis>): six opsins expressed in a single individual

Background

The diversity of visual systems in fish has long been of interest for evolutionary biologists and neurophysiologists, and has recently begun to attract the attention of molecular evolutionary geneticists. Several recent studies on the copy number and genomic organization of visual pigment proteins, the opsins, have revealed an increased opsin diversity in fish relative to most vertebrates, brought about through recent instances of opsin duplication and divergence. However, for the subfamily of opsin genes that mediate vision at the long-wavelength end of the spectrum, the LWS opsins, it appears that most fishes possess only one or two loci, a value comparable to most other vertebrates. Here, we characterize the LWS opsins from cDNA of an individual guppy, Poecilia reticulata, a fish that is known exhibit variation in its long-wavelength sensitive visual system, mate preferences and colour patterns.

Results

We identified six LWS opsins expressed within a single individual. Phylogenetic analysis revealed that these opsins descend from duplication events both pre-dating and following the divergence of the guppy lineage from that of the bluefin killifish, Lucania goodei, the closest species for which comparable data exists. Numerous amino acid substitutions exist among these different LWS opsins, many at sites known to be important for visual pigment function, including spectral sensitivity and G-protein activation. Likelihood analyses using codon-based models of evolution reveal significant changes in selective constraint along two of the guppy LWS opsin lineages.

Conclusion

The guppy displays an unusually high number of LWS opsins compared to other fish, and to vertebrates in general. Observing both substitutions at functionally important sites and the persistence of lineages across species boundaries suggests that these opsins might have functionally different roles, especially with regard to G-protein activation. The reasons why are currently unknown, but may relate to aspects of the guppy's behavioural ecology, in which both male colour patterns and the female mate preferences for these colour patterns experience strong, highly variable selection pressures.

     

Suitable Days for Plant Growth Disappear under Projected Climate Change: Potential Human and Biotic Vulnerability

Ongoing climate change can alter conditions for plant growth, in turn affecting ecological and social systems. While there have been considerable advances in understanding the physical aspects of climate change, comprehensive analyses integrating climate, biological, and social sciences are less common. Here we use climate projections under alternative mitigation scenarios to show how changes in environmental variables that limit plant growth could impact ecosystems and people. We show that although the global mean number of days above freezing will increase by up to 7% by 2100 under “business as usual” (representative concentration pathway [RCP] 8.5), suitable growing days will actually decrease globally by up to 11% when other climatic variables that limit plant growth are considered (i.e., temperature, water availability, and solar radiation). Areas in Russia, China, and Canada are projected to gain suitable plant growing days, but the rest of the world will experience losses. Notably, tropical areas could lose up to 200 suitable plant growing days per year. These changes will impact most of the world’s terrestrial ecosystems, potentially triggering climate feedbacks. Human populations will also be affected, with up to ~2,100 million of the poorest people in the world (~30% of the world’s population) highly vulnerable to changes in the supply of plant-related goods and services. These impacts will be spatially variable, indicating regions where adaptations will be necessary. Changes in suitable plant growing days are projected to be less severe under strong and moderate mitigation scenarios (i.e., RCP 2.6 and RCP 4.5), underscoring the importance of reducing emissions to avoid such disproportionate impacts on ecosystems and people.