Improving sequence-based fold recognition by using 3D model quality assessment

Motivation: The ability of a simple method (MODCHECK) to determine the sequence–structure compatibility of a set of structural models generated by fold recognition is tested in a thorough benchmark analysis. Four Model Quality Assessment Programs (MQAPs) were tested on 188 targets from the latest LiveBench-9 automated structure evaluation experiment. We systematically test and evaluate whether the MQAP methods can successfully detect native-likemodels. Results: We show that compared with the other three methods tested MODCHECK is the most reliable method for consistently performing the best top model selection and for ranking the models. In addition, we show that the choice of model similarity score used to assess a model's similarity to the experimental structure can influence the overall performance of these tools. Although these MQAP methods fail to improve the model selection performance for methods that already incorporate protein three dimension (3D) structural information, an improvement is observed for methods that are purely sequence-based, including the best profile–profile methods. This suggests that even the best sequence-based fold recognition methods can still be improved by taking into account the 3D structural information.

A framework for graphic description in book design

This project is concerned with the way that illustrations, photographs, diagrams and graphs, and typographic elements interact to convey ideas on the book page. A framework for graphic description is proposed to elucidate this graphic language of ‘complex texts’. The model is built up from three main areas of study, with reference to a corpus of contemporary children’s science books. First, a historical survey puts the subjects for study in context. Then a multidisciplinary discussion of graphic communication provides a theoretical underpinning for the model; this leads to various proposals, such as the central importance of ratios and relationships among parts in creating meaning in graphic communication. Lastly a series of trials in description contribute to the structure of the model itself. At the heart of the framework is an organising principle that integrates descriptive models from fields of design, literary criticism, art history, and linguistics, among others, as well as novel categories designed specifically for book design. Broadly, design features are described in terms of elemental component parts (micro-level), larger groupings of these (macro-level), and finally in terms of overarching, ‘whole book’ qualities (meta-level). Various features of book design emerge at different levels; for instance, the presence of nested discursive structures, a form of graphic recursion in editorial design, is proposed at the macro-level. Across these three levels are the intersecting categories of ‘rule’ and ‘context’, offering different perspectives with which to describe graphic characteristics. Contextbased features are contingent on social and cultural environment, the reader’s previous knowledge, and the actual conditions of reading; rule-based features relate to the systematic or codified aspects of graphic language. The model aims to be a frame of reference for graphic description, of use in different forms of qualitative or quantitative research and as a heuristic tool in practice and teaching.

Improvement of 3D protein models using multiple templates guided by single-template model quality assessment

Motivation: Modelling the 3D structures of proteins can often be enhanced if more than one fold template is used during the modelling process. However, in many cases, this may also result in poorer model quality for a given target or alignment method. There is a need for modelling protocols that can both consistently and significantly improve 3D models and provide an indication of when models might not benefit from the use of multiple target-template alignments. Here, we investigate the use of both global and local model quality prediction scores produced by ModFOLDclust2, to improve the selection of target-template alignments for the construction of multiple-template models. Additionally, we evaluate clustering the resulting population of multi- and single-template models for the improvement of our IntFOLD-TS tertiary structure prediction method. Results: We find that using accurate local model quality scores to guide alignment selection is the most consistent way to significantly improve models for each of the sequence to structure alignment methods tested. In addition, using accurate global model quality for re-ranking alignments, prior to selection, further improves the majority of multi-template modelling methods tested. Furthermore, subsequent clustering of the resulting population of multiple-template models significantly improves the quality of selected models compared with the previous version of our tertiary structure prediction method, IntFOLD-TS.

A new floating model level scheme for the assimilation of boundary layer top inversions: the univariate assimilation of temperature.

The assimilation of observations with a forecast is often heavily influenced by the description of the error covariances associated with the forecast. When a temperature inversion is present at the top of the boundary layer (BL), a significant part of the forecast error may be described as a vertical positional error (as opposed to amplitude error normally dealt with in data assimilation). In these cases, failing to account for positional error explicitly is shown t o r esult in an analysis for which the inversion structure is erroneously weakened and degraded. In this article, a new assimilation scheme is proposed to explicitly include the positional error associated with an inversion. This is done through the introduction of an extra control variable to allow position errors in the a priori to be treated simultaneously with the usual amplitude errors. This new scheme, referred to as the ‘floating BL scheme’, is applied to the one-dimensional (vertical) variational assimilation of temperature. The floating BL scheme is tested with a series of idealised experiments a nd with real data from radiosondes. For each idealised experiment, the floating BL scheme gives an analysis which has the inversion structure and position in agreement with the truth, and outperforms the a ssimilation which accounts only for forecast a mplitude error. When the floating BL scheme is used to assimilate a l arge sample of radiosonde data, its ability to give an analysis with an inversion height in better agreement with that observed is confirmed. However, it is found that the use of Gaussian statistics is an inappropriate description o f t he error statistics o f t he extra c ontrol variable. This problem is alleviated by incorporating a non-Gaussian description of the new control variable in the new scheme. Anticipated challenges in implementing the scheme operationally are discussed towards the end of the article.

Does increased hydrochemical model complexity decrease robustness?

The aim of this study was, within a sensitivity analysis framework, to determine if additional model complexity gives a better capability to model the hydrology and nitrogen dynamics of a small Mediterranean forested catchment or if the additional parameters cause over-fitting. Three nitrogen-models of varying hydrological complexity were considered. For each model, general sensitivity analysis (GSA) and Generalized Likelihood Uncertainty Estimation (GLUE) were applied, each based on 100,000 Monte Carlo simulations. The results highlighted the most complex structure as the most appropriate, providing the best representation of the non-linear patterns observed in the flow and streamwater nitrate concentrations between 1999 and 2002. Its 5% and 95% GLUE bounds, obtained considering a multi-objective approach, provide the narrowest band for streamwater nitrogen, which suggests increased model robustness, though all models exhibit periods of inconsistent good and poor fits between simulated outcomes and observed data. The results confirm the importance of the riparian zone in controlling the short-term (daily) streamwater nitrogen dynamics in this catchment but not the overall flux of nitrogen from the catchment. It was also shown that as the complexity of a hydrological model increases over-parameterisation occurs, but the converse is true for a water quality model where additional process representation leads to additional acceptable model simulations. Water quality data help constrain the hydrological representation in process-based models. Increased complexity was justifiable for modelling river-system hydrochemistry. Increased complexity was justifiable for modelling river-system hydrochemistry.

Ensemble forecasts of a flood-producing storm: comparison of the influence of model-state perturbations and parameter modifications

High-resolution ensemble simulations (Δx = 1 km) are performed with the Met Office Unified Model for the Boscastle (Cornwall, UK) flash-flooding event of 16 August 2004. Forecast uncertainties arising from imperfections in the forecast model are analysed by comparing the simulation results produced by two types of perturbation strategy. Motivated by the meteorology of the event, one type of perturbation alters relevant physics choices or parameter settings in the model's parametrization schemes. The other type of perturbation is designed to account for representativity error in the boundary-layer parametrization. It makes direct changes to the model state and provides a lower bound against which to judge the spread produced by other uncertainties. The Boscastle has genuine skill at scales of approximately 60 km and an ensemble spread which can be estimated to within ∼ 10% with only eight members. Differences between the model-state perturbation and physics modification strategies are discussed, the former being more important for triggering and the latter for subsequent cell development, including the average internal structure of convective cells. Despite such differences, the spread in rainfall evaluated at skilful scales is shown to be only weakly sensitive to the perturbation strategy. This suggests that relatively simple strategies for treating model uncertainty may be sufficient for practical, convective-scale ensemble forecasting.

Timing and structure of the 8.2 kyr B.P. event inferred from δ18O records of stalagmites from China, Oman, and Brazil

Oxygen isotope records of stalagmites from China and Oman reveal a weak summer monsoon event, with a double-plunging structure, that started 8.21 ± 0.02 kyr B.P. An identical but antiphased pattern is also evident in two stalagmite records from eastern Brazil, indicating that the South American Summer Monsoon was intensified during the 8.2 kyr B.P. event. These records demonstrate that the event was of global extent and synchronous within dating errors of <50 years. In comparison with recent model simulations, it is plausible that the 8.2 kyr B.P. event can be tied in changes of the Atlantic Meridional Overturning Circulation triggered by a glacial lake draining event. This, in turn, affected North Atlantic climate and latitudinal position of the Intertropical Convergence Zone, resulting in the observed low-latitude monsoonal precipitation patterns.

Functional model for catecholase-like activity: A mechanistic approach with manganese(III) complexes of salen type Schiff base ligands

Three new Mn(III) complexes [MnL1(OOCH)(OH2)] (1), [MnL2(OH2)(2)][Mn2L22(NO2)(3)] (2) and [Mn2L21(NO2)(2)] (3) (where H2L1 = H(2)Me(2)Salen = 2,7-bis(2-hydroxyphenyl)-2,6-diazaocta-2,6-diene and H2L2 = H(2)Salpn = 1,7-bis(2-hydroxyphenyl)-2,6-diazahepta-1,6-diene) have been synthesized. X-ray crystal structure analysis reveals that 1 is a mononuclear species whereas 2 contains a mononuclear cationic and a dinuclear nitrite bridged (mu-1 kappa O:2 kappa O') anionic unit. Complex 3 is a phenoxido bridged dimer containing terminally coordinated nitrite. Complexes 1-3 show excellent catecholase-like activity with 3,5-di-tert-butylcatechol (3,5-DTBC) as the substrate. Kinetic measurements suggest that the rate of catechol oxidation follows saturation kinetics with respect to the substrate and first order kinetics with respect to the catalyst. Formation of bis(mu-oxo)dimanganese(III,III) as an intermediate during the course of reaction is identified from ESI-MS spectra. The characteristic six line EPR spectra of complex 2 in the presence of 3,5-DTBC supports the formation of manganese(II)-semiquinonate as an intermediate species during the catalytic oxidation of 3,5-DTBC.

Realism of rainfall in a very high-resolution regional climate model

The realistic representation of rainfall on the local scale in climate models remains a key challenge. Realism encompasses the full spatial and temporal structure of rainfall, and is a key indicator of model skill in representing the underlying processes. In particular, if rainfall is more realistic in a climate model, there is greater confidence in its projections of future change. In this study, the realism of rainfall in a very high-resolution (1.5 km) regional climate model (RCM) is compared to a coarser-resolution 12-km RCM. This is the first time a convection-permitting model has been run for an extended period (1989–2008) over a region of the United Kingdom, allowing the characteristics of rainfall to be evaluated in a climatological sense. In particular, the duration and spatial extent of hourly rainfall across the southern United Kingdom is examined, with a key focus on heavy rainfall. Rainfall in the 1.5-km RCM is found to be much more realistic than in the 12-km RCM. In the 12-km RCM, heavy rain events are not heavy enough, and tend to be too persistent and widespread. While the 1.5-km model does have a tendency for heavy rain to be too intense, it still gives a much better representation of its duration and spatial extent. Long-standing problems in climate models, such as the tendency for too much persistent light rain and errors in the diurnal cycle, are also considerably reduced in the 1.5-km RCM. Biases in the 12-km RCM appear to be linked to deficiencies in the representation of convection.

Influence of the quasi-biennial oscillation on the extratropical winter stratosphere in an atmospheric general circulation model and in reanalysis data

The interannual variability of the stratospheric polar vortex during winter in both hemispheres is observed to correlate strongly with the phase of the quasi-biennial oscillation (QBO) in tropical stratospheric winds. It follows that the lack of a spontaneously generated QBO in most atmospheric general circulation models (AGCMs) adversely affects the nature of polar variability in such models. This study examines QBO–vortex coupling in an AGCM in which a QBO is spontaneously induced by resolved and parameterized waves. The QBO–vortex coupling in the AGCM compares favorably to that seen in reanalysis data [from the 40-yr ECMWF Re-Analysis (ERA-40)], provided that careful attention is given to the definition of QBO phase. A phase angle representation of the QBO is employed that is based on the two leading empirical orthogonal functions of equatorial zonal wind vertical profiles. This yields a QBO phase that serves as a proxy for the vertical structure of equatorial winds over the whole depth of the stratosphere and thus provides a means of subsampling the data to select QBO phases with similar vertical profiles of equatorial zonal wind. Using this subsampling, it is found that the QBO phase that induces the strongest polar vortex response in early winter differs from that which induces the strongest late-winter vortex response. This is true in both hemispheres and for both the AGCM and ERA-40. It follows that the strength and timing of QBO influence on the vortex may be affected by the partial seasonal synchronization of QBO phase transitions that occurs both in observations and in the model. This provides a mechanism by which changes in the strength of QBO–vortex correlations may exhibit variability on decadal time scales. In the model, such behavior occurs in the absence of external forcings or interannual variations in sea surface temperatures.

Hurricane-type vortices in a general circulation model

A very high resolution atmospheric general circulation model, T106-L19, has been used for the simulation of hurricanes in a multi-year numerical experiment. Individual storms as well as their geographical and seasonal distribution agree remarkably well with observations. In spite of the fact that only the thermal and dynamical structure of the storms have been used as criteria of their identification, practically all of them occur in areas where the sea surface temperature is higher or equal to 26 °C. There are considerable variations from year to year in the number of storms in spite of the fact that there are no interannual variations in the SST pattern. It is found that the number of storms in particular areas appear to depend on the intensity of the Hadley-Walker cell. The result is clearly resolution-dependant. At lower horizonal resolution, T42, for example, the intensity of the storms is significantly reduced and their overall structure is less realistic, including their vertical form and extent.

Prediction of a typhoon using a fine-mesh NWP model

The ECMWF operational grid point model (with a resolution of 1.875° of latitude and longitude) and its limited area version (with a resolution of !0.47° of latitude and longitude) with boundary values from the global model have been used to study the simulation of the typhoon Tip. The fine-mesh model was capable of simulating the main structural features of the typhoon and predicting a fall in central pressure of 60 mb in 3 days. The structure of the forecast typhoon, with a warm core (maximum potential temperature anomaly 17 K). intense swirling wind (maximum 55 m s-1 at 850 mb) and spiralling precipitation patterns is characteristic of a tropical cyclone. Comparison with the lower resolution forecast shows that the horizontal resolution is a determining factor in predicting not only the structure and intensity but even the movement of these vortices. However, an accurate and refined initial analysis is considered to be a prerequisite for a correct forecast of this phenomenon.

Simulation of hurricane-type vortices in a general circulation model

A study of intense hurricane-type vortices in the ECMWF operational model is reported. These vortices develop around day 4 in the forecast and occur in the tropical belt in areas and at times where intense tropical cyclones normally occur. The frequency resembles that observed over most tropical regions with a pronounced maximum in the western North Pacific. The life time of the vortices and their 3-dimensional structure agree in some fundamental way with observations although, because of the resolution, the systems are less intense than the observed ones. The general large-scale conditions for active and inactive cyclone periods are discussed. The model cyclones are sensitive to the sea-surface temperature and do not develop with sea surface temperatures lower than 28–29°C. The dynamical conditions favouring cyclone development are characterized by intense large-scale divergence in the upper troposphere. Cyclogenesis appears to take place when these conditions are found outside the equatorial zone and over oceans where the water is sufficiently warm.

Synoptic scale disturbances of the Indian Summer Monsoon as simulated in a high resolution climate model

Hamburg atmospheric general circulation model ECHAM3 at T106 resolution (1.125' lat.Aon.) has considerable skill in reproducing the observed seasonal reversal of mean sea level pressure, the location of the summer heat low as well as the position of the monsoon trough over the Indian subcontinent. The present-day climate and its seasonal cycle are realistically simulated by the model over this region. The model simulates the structure, intensity, frequency, movement and lifetime of monsoon depressions remarkably well. The number of monsoon depressions/storms simulated by the model in a year ranged from 5 to 12 with an average frequency of 8.4 yr-', not significantly different from the observed climatology. The model also simulates the interannual variability in the formation of depressions over the north Bay of Bengal during the summer monsoon season. In the warmer atmosphere under doubled CO2 conditions, the number of monsoon depressions/cyclonic storms forming in Indian seas in a year ranged from 5 to 11 with an average frequency of 7.6 yr-', not significantly different from those inferred in the control run of the model. However, under doubled CO2 conditions, fewer depressions formed in the month of June. Neither the lowest central pressure nor the maximum wind speed changes appreciably in monsoon depressions identified under simulated enhanced greenhouse conditions. The analysis suggests there will be no significant changes in the number and intensity of monsoon depressions in a warmer atmosphere.

Structure, conduct and the stochastic volatility of food markets: theory and empirics

The relationship between price volatility and competition is examined. Atheoretic, vector auto regressions on farm prices of wheat and retail prices of derivatives (flour, bread, pasta, bulgur and cookies) are compared to results from a dynamic, simultaneous-equations model with theory-based farm-to-retail linkages. Analytical results yield insights about numbers of firms and their impacts on demand- and supply-side multipliers, but the applications to Turkish time series (1988:1-1996:12) yield mixed results.