Predicting metal-binding site residues in low-resolution structural models

The accurate prediction of the biochemical function of a protein is becoming increasingly important, given the unprecedented growth of both structural and sequence databanks. Consequently, computational methods are required to analyse such data in an automated manner to ensure genomes are annotated accurately. Protein structure prediction methods, for example, are capable of generating approximate structural models on a genome-wide scale. However, the detection of functionally important regions in such crude models, as well as structural genomics targets, remains an extremely important problem. The method described in the current study, MetSite, represents a fully automatic approach for the detection of metal-binding residue clusters applicable to protein models of moderate quality. The method involves using sequence profile information in combination with approximate structural data. Several neural network classifiers are shown to be able to distinguish metal sites from non-sites with a mean accuracy of 94.5%. The method was demonstrated to identify metal-binding sites correctly in LiveBench targets where no obvious metal-binding sequence motifs were detectable using InterPro. Accurate detection of metal sites was shown to be feasible for low-resolution predicted structures generated using mGenTHREADER where no side-chain information was available. High-scoring predictions were observed for a recently solved hypothetical protein from Haemophilus influenzae, indicating a putative metal-binding site.

Precipitation distributions for explicit versus parameterized convection in a large-domain high-resolution tropical case study

Global climate and weather models tend to produce rainfall that is too light and too regular over the tropical ocean. This is likely because of convective parametrizations, but the problem is not well understood. Here, distributions of precipitation rates are analyzed for high-resolution UK Met Office Unified Model simulations of a 10 day case study over a large tropical domain (∼20°S–20°N and 42°E–180°E). Simulations with 12 km grid length and parametrized convection have too many occurrences of light rain and too few of heavier rain when interpolated onto a 1° grid and compared with Tropical Rainfall Measuring Mission (TRMM) data. In fact, this version of the model appears to have a preferred scale of rainfall around 0.4 mm h−1 (10 mm day−1), unlike observations of tropical rainfall. On the other hand, 4 km grid length simulations with explicit convection produce distributions much more similar to TRMM observations. The apparent preferred scale at lighter rain rates seems to be a feature of the convective parametrization rather than the coarse resolution, as demonstrated by results from 12 km simulations with explicit convection and 40 km simulations with parametrized convection. In fact, coarser resolution models with explicit convection tend to have even more heavy rain than observed. Implications for models using convective parametrizations, including interactions of heating and moistening profiles with larger scales, are discussed. One important implication is that the explicit convection 4 km model has temperature and moisture tendencies that favour transitions in the convective regime. Also, the 12 km parametrized convection model produces a more stable temperature profile at its extreme high-precipitation range, which may reduce the chance of very heavy rainfall. Further study is needed to determine whether unrealistic precipitation distributions are due to some fundamental limitation of convective parametrizations or whether parametrizations can be improved, in order to better simulate these distributions.

Resolution of sharp fronts in the presence of model error in variational data assimilation

We show that the four-dimensional variational data assimilation method (4DVar) can be interpreted as a form of Tikhonov regularization, a very familiar method for solving ill-posed inverse problems. It is known from image restoration problems that L1-norm penalty regularization recovers sharp edges in the image more accurately than Tikhonov, or L2-norm, penalty regularization. We apply this idea from stationary inverse problems to 4DVar, a dynamical inverse problem, and give examples for an L1-norm penalty approach and a mixed total variation (TV) L1–L2-norm penalty approach. For problems with model error where sharp fronts are present and the background and observation error covariances are known, the mixed TV L1–L2-norm penalty performs better than either the L1-norm method or the strong constraint 4DVar (L2-norm)method. A strength of the mixed TV L1–L2-norm regularization is that in the case where a simplified form of the background error covariance matrix is used it produces a much more accurate analysis than 4DVar. The method thus has the potential in numerical weather prediction to overcome operational problems with poorly tuned background error covariance matrices.

Analysis of precipitation climatology simulated by high resolution coupled global models over the South America

The results of coupled high resolution global models (CGCMs) over South America are discussed. HiGEM1.2 and HadGEM1.2 simulations, with horizontal resolution of ~90 and 135 km, respectively, are compared. Precipitation estimations from CMAP (Climate Prediction Center—Merged Analysis of Precipitation), CPC (Climate Prediction Center) and GPCP (Global Precipitation Climatology Project) are used for validation. HiGEM1.2 and HadGEM1.2 simulated seasonal mean precipitation spatial patterns similar to the CMAP. The positioning and migration of the Intertropical Convergence Zone and of the Pacific and Atlantic subtropical highs are correctly simulated by the models. In HiGEM1.2 and HadGEM1.2, the intensity and locations of the South Atlantic Convergence Zone are in agreement with the observed dataset. The simulated annual cycles are in phase with estimations of rainfall for most of the six regions considered. An important result is that HiGEM1.2 and HadGEM1.2 eliminate a common problem of coarse resolution CGCMs, which is the simulation of a semiannual cycle of precipitation due to the semiannual solar forcing. Comparatively, the use of high resolution in HiGEM1.2 reduces the dry biases in the central part of Brazil during austral winter and spring and in most part of the year over an oceanic box in eastern Uruguay.

RMetS special interest group meeting: high resolution data assimilation

Data assimilation (DA) systems are evolving to meet the demands of convection-permitting models in the field of weather forecasting. On 19 April 2013 a special interest group meeting of the Royal Meteorological Society brought together UK researchers looking at different aspects of the data assimilation problem at high resolution, from theory to applications, and researchers creating our future high resolution observational networks. The meeting was chaired by Dr Sarah Dance of the University of Reading and Dr Cristina Charlton-Perez from the MetOffice@Reading. The purpose of the meeting was to help define the current state of high resolution data assimilation in the UK. The workshop assembled three main types of scientists: observational network specialists, operational numerical weather prediction researchers and those developing the fundamental mathematical theory behind data assimilation and the underlying models. These three working areas are intrinsically linked; therefore, a holistic view must be taken when discussing the potential to make advances in high resolution data assimilation.