Temperature dependence of protein dynamics simulated with three different water models

The effect of variation of the water model on the temperature dependence of protein and hydration water dynamics is examined by performing molecular dynamics simulations of myoglobin with the TIP3P, TIP4P, and TIP5P water models and the CHARMM protein force field at temperatures between 20 and 300 K. The atomic mean-square displacements, solvent reorientational relaxation times, pair angular correlations between surface water molecules, and time-averaged structures of the protein are all found to be similar, and the protein dynamical transition is described almost indistinguishably for the three water potentials. The results provide evidence that for some purposes changing the water model in protein simulations without a loss of accuracy may be possible.

Examination of long-wave radiative bias in general circulation models over North Africa during May–July

Satellite data are used to quantify and examine the bias in the outgoing long-wave (LW) radiation over North Africa during May–July simulated by a range of climate models and the Met Office global numerical weather prediction (NWP) model. Simulations from an ensemble-mean of multiple climate models overestimate outgoing clear-sky long-wave radiation (LWc) by more than 20 W m−2 relative to observations from Clouds and the Earth's Radiant Energy System (CERES) for May–July 2000 over parts of the west Sahara, and by 9 W m−2 for the North Africa region (20°W–30°E, 10–40°N). Experiments with the atmosphere-only version of the High-resolution Hadley Centre Global Environment Model (HiGEM), suggest that including mineral dust radiative effects removes this bias. Furthermore, only by reducing surface temperature and emissivity by unrealistic amounts is it possible to explain the magnitude of the bias. Comparing simulations from the Met Office NWP model with satellite observations from Geostationary Earth Radiation Budget (GERB) instruments suggests that the model overestimates the LW by 20–40 W m−2 during North African summer. The bias declines over the period 2003–2008, although this is likely to relate to improvements in the model and inhomogeneity in the satellite time series. The bias in LWc coincides with high aerosol dust loading estimated from the Ozone Monitoring Instrument (OMI), including during the GERBILS field campaign (18–28 June 2007) where model overestimates in LWc greater than 20 W m−2 and OMI-estimated aerosol optical depth (AOD) greater than 0.8 are concurrent around 20°N, 0–20°W. A model-minus-GERB LW bias of around 30 W m−2 coincides with high AOD during the period 18–21 June 2007, although differences in cloud cover also impact the model–GERB differences. Copyright © Royal Meteorological Society and Crown Copyright, 2010

Testing isotherm models and recovering empirical relationships for adsorption in microporous carbons using virtual carbon models and grand canonical Monte Carlo simulations

Using the plausible model of activated carbon proposed by Harris and co-workers and grand canonical Monte Carlo simulations, we study the applicability of standard methods for describing adsorption data on microporous carbons widely used in adsorption science. Two carbon structures are studied, one with a small distribution of micropores in the range up to 1 nm, and the other with micropores covering a wide range of porosity. For both structures, adsorption isotherms of noble gases (from Ne to Xe), carbon tetrachloride and benzene are simulated. The data obtained are considered in terms of Dubinin-Radushkevich plots. Moreover, for benzene and carbon tetrachloride the temperature invariance of the characteristic curve is also studied. We show that using simulated data some empirical relationships obtained from experiment can be successfully recovered. Next we test the applicability of Dubinin's related models including the Dubinin-Izotova, Dubinin-Radushkevich-Stoeckli, and Jaroniec-Choma equations. The results obtained demonstrate the limits and applications of the models studied in the field of carbon porosity characterization.

The last glacial cycle: transient simulations with an AOGCM

A number of transient climate runs simulating the last 120kyr have been carried out using FAMOUS, a fast atmosphere-ocean general circulation model (AOGCM). This is the first time such experiments have been done with a full AOGCM, providing a three-dimensional simulation of both atmosphere and ocean over this period. Our simulation thus includes internally generated temporal variability over periods from days to millennia, and physical, detailed representations of important processes such as clouds and precipitation. Although the model is fast, computational restrictions mean that the rate of change of the forcings has been increased by a factor of 10, making each experiment 12kyr long. Atmospheric greenhouse gases (GHGs), northern hemisphere ice sheets and variations in solar radiation arising from changes in the Earth's orbit are treated as forcing factors, and are applied either separately or combined in different experiments. The long-term temperature changes on Antarctica match well with reconstructions derived from ice-core data, as does variability on timescales longer than 10 kyr. Last Glacial Maximum (LGM) cooling on Greenland is reasonably well simulated, although our simulations, which lack ice-sheet meltwater forcing, do not reproduce the abrupt, millennial scale climate shifts seen in northern hemisphere climate proxies or their slower southern hemisphere counterparts. The spatial pattern of sea surface cooling at the LGM matches proxy reconstructions reasonably well. There is significant anti-correlated variability in the strengths of the Atlantic Meridional Overturning Circulation (AMOC) and the Antarctic Circumpolar Current (ACC) on timescales greater than 10kyr in our experiments. We find that GHG forcing weakens the AMOC and strengthens the ACC, whilst the presence of northern hemisphere ice-sheets strengthens the AMOC and weakens the ACC. The structure of the AMOC at the LGM is found to be sensitive to the details of the ice-sheet reconstruction used. The precessional component of the orbital forcing induces ~20kyr oscillations in the AMOC and ACC, whose amplitude is mediated by changes in the eccentricity of the Earth's orbit. These forcing influences combine, to first order, in a linear fashion to produce the mean climate and ocean variability seen in the run with all forcings.

Molecular modelling studies of binding of DACD derivatives into G-Quadruplex DNA: comparison of force field and quantum polarized ligand docking methods

The DNA G-qadruplexes are one of the targets being actively explored for anti-cancer therapy by inhibiting them through small molecules. This computational study was conducted to predict the binding strengths and orientations of a set of novel dimethyl-amino-ethyl-acridine (DACA) analogues that are designed and synthesized in our laboratory, but did not diffract in Synchrotron light.Thecrystal structure of DNA G-Quadruplex(TGGGGT)4(PDB: 1O0K) was used as target for their binding properties in our studies.We used both the force field (FF) and QM/MM derived atomic charge schemes simultaneously for comparing the predictions of drug binding modes and their energetics. This study evaluates the comparative performance of fixed point charge based Glide XP docking and the quantum polarized ligand docking schemes. These results will provide insights on the effects of including or ignoring the drug-receptor interfacial polarization events in molecular docking simulations, which in turn, will aid the rational selection of computational methods at different levels of theory in future drug design programs. Plenty of molecular modelling tools and methods currently exist for modelling drug-receptor or protein-protein, or DNA-protein interactionssat different levels of complexities.Yet, the capasity of such tools to describevarious physico-chemical propertiesmore accuratelyis the next step ahead in currentresearch.Especially, the usage of most accurate methods in quantum mechanics(QM) is severely restricted by theirtedious nature. Though the usage of massively parallel super computing environments resulted in a tremendous improvement in molecular mechanics (MM) calculations like molecular dynamics,they are still capable of dealing with only a couple of tens to hundreds of atoms for QM methods. One such efficient strategy that utilizes thepowers of both MM and QM are the QM/MM hybrid methods. Lately, attempts have been directed towards the goal of deploying several different QM methods for betterment of force field based simulations, but with practical restrictions in place. One of such methods utilizes the inclusion of charge polarization events at the drug-receptor interface, that is not explicitly present in the MM FF.

Wind-direction effects on urban-type flows

Practically all extant work on flows over obstacle arrays, whether laboratory experiments or numerical modelling, is for cases where the oncoming wind is normal to salient faces of the obstacles. In the field, however, this is rarely the case. Here, simulations of flows at various directions over arrays of cubes representing typical urban canopy regions are presented and discussed. The computations are of both direct numerical simulation and large-eddy simulation type. Attention is concentrated on the differences in the mean flow within the canopy region arising from the different wind directions and the consequent effects on global properties such as the total surface drag, which can change very significantly—by up to a factor of three in some circumstances. It is shown that for a given Reynolds number the typical viscous forces are generally a rather larger fraction of the pressure forces (principally the drag) for non-normal than for normal wind directions and that, dependent on the surface morphology, the average flow direction deep within the canopy can be largely independent of the oncoming wind direction. Even for regular arrays of regular obstacles, a wind direction not normal to the obstacle faces can in general generate a lateral lift force (in the direction normal to the oncoming flow). The results demonstrate this and it is shown how computations in a finite domain with the oncoming flow generated by an appropriate forcing term (e.g. a pressure gradient) then lead inevitably to an oncoming wind direction aloft that is not aligned with the forcing term vector.

Hydrological cycle in the Danube basin in present-day and XXII century simulations by IPCCAR4 global climate models

We present an intercomparison and verification analysis of 20 GCMs (Global Circulation Models) included in the 4th IPCC assessment report regarding their representation of the hydrological cycle on the Danube river basin for 1961–2000 and for the 2161–2200 SRESA1B scenario runs. The basin-scale properties of the hydrological cycle are computed by spatially integrating the precipitation, evaporation, and runoff fields using the Voronoi-Thiessen tessellation formalism. The span of the model- simulated mean annual water balances is of the same order of magnitude of the observed Danube discharge of the Delta; the true value is within the range simulated by the models. Some land components seem to have deficiencies since there are cases of violation of water conservation when annual means are considered. The overall performance and the degree of agreement of the GCMs are comparable to those of the RCMs (Regional Climate Models) analyzed in a previous work, in spite of the much higher resolution and common nesting of the RCMs. The reanalyses are shown to feature several inconsistencies and cannot be used as a verification benchmark for the hydrological cycle in the Danubian region. In the scenario runs, for basically all models the water balance decreases, whereas its interannual variability increases. Changes in the strength of the hydrological cycle are not consistent among models: it is confirmed that capturing the impact of climate change on the hydrological cycle is not an easy task over land areas. Moreover, in several cases we find that qualitatively different behaviors emerge among the models: the ensemble mean does not represent any sort of average model, and often it falls between the models’ clusters.

Cloud-resolving model simulations with one- and two-way couplings via the weak temperature gradient approximation

A cloud-resolving model is modified to implement the weak temperature gradient approximation in order to simulate the interactions between tropical convection and the large-scale tropical circulation. The instantaneous domain-mean potential temperature is relaxed toward a reference profile obtained from a radiative–convective equilibrium simulation of the cloud-resolving model. For homogeneous surface conditions, the model state at equilibrium is a large-scale circulation with its descending branch in the simulated column. This is similar to the equilibrium state found in some other studies, but not all. For this model, the development of such a circulation is insensitive to the relaxation profile and the initial conditions. Two columns of the cloud-resolving model are fully coupled by relaxing the instantaneous domain-mean potential temperature in both columns toward each other. This configuration is energetically closed in contrast to the reference-column configuration. No mean large-scale circulation develops over homogeneous surface conditions, regardless of the relative area of the two columns. The sensitivity to nonuniform surface conditions is similar to that obtained in the reference-column configuration if the two simulated columns have very different areas, but it is markedly weaker for columns of comparable area. The weaker sensitivity can be understood as being a consequence of a formulation for which the energy budget is closed. The reference-column configuration has been used to study the convection in a local region under the influence of a large-scale circulation. The extension to a two-column configuration is proposed as a methodology for studying the influence on local convection of changes in remote convection.

How much information is lost by using global-mean climate metrics? an example using the transport sector

Metrics are often used to compare the climate impacts of emissions from various sources, sectors or nations. These are usually based on global-mean input, and so there is the potential that important information on smaller scales is lost. Assuming a non-linear dependence of the climate impact on local surface temperature change, we explore the loss of information about regional variability that results from using global-mean input in the specific case of heterogeneous changes in ozone, methane and aerosol concentrations resulting from emissions from road traffic, aviation and shipping. Results from equilibrium simulations with two general circulation models are used. An alternative metric for capturing the regional climate impacts is investigated. We find that the application of a metric that is first calculated locally and then averaged globally captures a more complete and informative signal of climate impact than one that uses global-mean input. The loss of information when heterogeneity is ignored is largest in the case of aviation. Further investigation of the spatial distribution of temperature change indicates that although the pattern of temperature response does not closely match the pattern of the forcing, the forcing pattern still influences the response pattern on a hemispheric scale. When the short-lived transport forcing is superimposed on present-day anthropogenic CO2 forcing, the heterogeneity in the temperature response to CO2 dominates. This suggests that the importance of including regional climate impacts in global metrics depends on whether small sectors are considered in isolation or as part of the overall climate change.

Estimation of the friction velocity in stably stratified boundary-layer flows over hills

A method is suggested for the calculation of the friction velocity for stable turbulent boundary-layer flow over hills. The method is tested using a continuous upstream mean velocity profile compatible with the propagation of gravity waves, and is incorporated into the linear model of Hunt, Leibovich and Richards with the modification proposed by Hunt, Richards and Brighton to include the effects of stability, and the reformulated solution of Weng for the near-surface region. Those theoretical results are compared with results from simulations using a non-hydrostatic microscale-mesoscale two-dimensional numerical model, and with field observations for different values of stability. These comparisons show a considerable improvement in the behaviour of the theoretical model when the friction velocity is calculated using the method proposed here, leading to a consistent variation of the boundary-layer structure with stability, and better agreement with observational and numerical data.

Importance of oceanic resolution and mean state on the extra-tropical response to El Niño in a matrix of coupled models

The extra-tropical response to El Niño in configurations of a coupled model with increased horizontal resolution in the oceanic component is shown to be more realistic than in configurations with a low resolution oceanic component. This general conclusion is independent of the atmospheric resolution. Resolving small-scale processes in the ocean produces a more realistic oceanic mean state, with a reduced cold tongue bias, which in turn allows the atmospheric model component to be forced more realistically. A realistic atmospheric basic state is critical in order to represent Rossby wave propagation in response to El Niño, and hence the extra-tropical response to El Niño. Through the use of high and low resolution configurations of the forced atmospheric-only model component we show that, in isolation, atmospheric resolution does not significantly affect the simulation of the extra-tropical response to El Niño. It is demonstrated, through perturbations to the SST forcing of the atmospheric model component, that biases in the climatological SST field typical of coupled model configurations with low oceanic resolution can account for the erroneous atmospheric basic state seen in these coupled model configurations. These results highlight the importance of resolving small-scale oceanic processes in producing a realistic large-scale mean climate in coupled models, and suggest that it might may be possible to “squeeze out” valuable extra performance from coupled models through increases to oceanic resolution alone.

The Asian summer monsoon: an intercomparison of CMIP5 vs. CMIP3 simulations of the late 20th century

The boreal summer Asian monsoon has been evaluated in 25 Coupled Model Intercomparison Project-5 (CMIP5) and 22 CMIP3 GCM simulations of the late 20th Century. Diagnostics and skill metrics have been calculated to assess the time-mean, climatological annual cycle, interannual variability, and intraseasonal variability. Progress has been made in modeling these aspects of the monsoon, though there is no single model that best represents all of these aspects of the monsoon. The CMIP5 multi-model mean (MMM) is more skillful than the CMIP3 MMM for all diagnostics in terms of the skill of simulating pattern correlations with respect to observations. Additionally, for rainfall/convection the MMM outperforms the individual models for the time mean, the interannual variability of the East Asian monsoon, and intraseasonal variability. The pattern correlation of the time (pentad) of monsoon peak and withdrawal is better simulated than that of monsoon onset. The onset of the monsoon over India is typically too late in the models. The extension of the monsoon over eastern China, Korea, and Japan is underestimated, while it is overestimated over the subtropical western/central Pacific Ocean. The anti-correlation between anomalies of all-India rainfall and Niño-3.4 sea surface temperature is overly strong in CMIP3 and typically too weak in CMIP5. For both the ENSO-monsoon teleconnection and the East Asian zonal wind-rainfall teleconnection, the MMM interannual rainfall anomalies are weak compared to observations. Though simulation of intraseasonal variability remains problematic, several models show improved skill at representing the northward propagation of convection and the development of the tilted band of convection that extends from India to the equatorial west Pacific. The MMM also well represents the space-time evolution of intraseasonal outgoing longwave radiation anomalies. Caution is necessary when using GPCP and CMAP rainfall to validate (1) the time-mean rainfall, as there are systematic differences over ocean and land between these two data sets, and (2) the timing of monsoon withdrawal over India, where the smooth southward progression seen in India Meteorological Department data is better realized in CMAP data compared to GPCP data.

Aerosol forcing in the Climate Model Intercomparison Project (CMIP5) simulations by HadGEM2-ES and the role of ammonium nitrate

The latest Hadley Centre climate model, HadGEM2-ES, includes Earth system components such as interactive chemistry and eight species of tropospheric aerosols. It has been run for the period 1860–2100 in support of the fifth phase of the Climate Model Intercomparison Project (CMIP5). Anthropogenic aerosol emissions peak between 1980 and 2020, resulting in a present-day all-sky top of the atmosphere aerosol forcing of −1.6 and −1.4 W m−2 with and without ammonium nitrate aerosols, respectively, for the sum of direct and first indirect aerosol forcings. Aerosol forcing becomes significantly weaker in the 21st century, being weaker than −0.5 W m−2 in 2100 without nitrate. However, nitrate aerosols become the dominant species in Europe and Asia and decelerate the decrease in global mean aerosol forcing. Considering nitrate aerosols makes aerosol radiative forcing 2–4 times stronger by 2100 depending on the representative concentration pathway, although this impact is lessened when changes in the oxidation properties of the atmosphere are accounted for. Anthropogenic aerosol residence times increase in the future in spite of increased precipitation, as cloud cover and aerosol-cloud interactions decrease in tropical and midlatitude regions. Deposition of fossil fuel black carbon onto snow and ice surfaces peaks during the 20th century in the Arctic and Europe but keeps increasing in the Himalayas until the middle of the 21st century. Results presented here confirm the importance of aerosols in influencing the Earth's climate, albeit with a reduced impact in the future, and suggest that nitrate aerosols will partially replace sulphate aerosols to become an important anthropogenic species in the remainder of the 21st century.

Chemistry–climate model simulations of twenty-first century stratospheric climate and circulation changes

The response of stratospheric climate and circulation to increasing amounts of greenhouse gases (GHGs) and ozone recovery in the twenty-first century is analyzed in simulations of 11 chemistry–climate models using near-identical forcings and experimental setup. In addition to an overall global cooling of the stratosphere in the simulations (0.59 6 0.07 K decade21 at 10 hPa), ozone recovery causes a warming of the Southern Hemisphere polar lower stratosphere in summer with enhanced cooling above. The rate of warming correlates with the rate of ozone recovery projected by the models and, on average, changes from 0.8 to 0.48 Kdecade21 at 100 hPa as the rate of recovery declines from the first to the second half of the century. In the winter northern polar lower stratosphere the increased radiative cooling from the growing abundance of GHGs is, in most models, balanced by adiabatic warming from stronger polar downwelling. In the Antarctic lower stratosphere the models simulate an increase in low temperature extremes required for polar stratospheric cloud (PSC) formation, but the positive trend is decreasing over the twenty-first century in all models. In the Arctic, none of the models simulates a statistically significant increase in Arctic PSCs throughout the twenty-first century. The subtropical jets accelerate in response to climate change and the ozone recovery produces awestward acceleration of the lower-stratosphericwind over theAntarctic during summer, though this response is sensitive to the rate of recovery projected by the models. There is a strengthening of the Brewer–Dobson circulation throughout the depth of the stratosphere, which reduces the mean age of air nearly everywhere at a rate of about 0.05 yr decade21 in those models with this diagnostic. On average, the annual mean tropical upwelling in the lower stratosphere (;70 hPa) increases by almost 2% decade21, with 59% of this trend forced by the parameterized orographic gravity wave drag in the models. This is a consequence of the eastward acceleration of the subtropical jets, which increases the upward flux of (parameterized) momentum reaching the lower stratosphere in these latitudes.

The signature of ENSO in the Northern Hemisphere midlatitude seasonal mean flow and high-frequency intraseasonal variability

The impact of pronounced positive and negative sea surface temperature (STT) anomalies in the tropical Pacific associated with the El Niño/Southern Oscillation (ENSO) phenomenon on the atmospheric circulation in the Northern Hemisphere extratropics during the boreal winter season is investigated. This includes both the impact on the seasonal mean flow and on the intraseasonal variability on synoptic time scales. Moreover, the interaction between the transient fluctuations on these times scales and the mean circulation is examined. Both data from an ensemble of five simulations with the ECHAM3 atmospheric general circulation model at a horizontal resolution of T42 each covering the period from 1979 through 1992 and operational analyses from ECMWF for the corresponding period are examined. In each of the simulations observed SSTs for the period of investigation are given as lower boundary forcing, but different atmospheric initial conditions are prescribed. The simulations with ECHAM3 reveal a distinct impact of the pronounced SST-anomalies in the tropical Pacific on the atmospheric circulation in the Northern Hemisphere extratropics during El Niño as well as during La Niña events. These changes in the atmospheric circulation, which are found to be highly significant in the Pacific/North American as well as in the Atlantic/European region, are consistent with the essential results obtained from the analyses. The pronounced SST-anomalies in the tropical Pacific lead to changes in the mean circulation, which are characterized by typical circulation patterns. These changes in the mean circulation are accompanied by marked variations of the activity of the transient fluctuations on synoptic time scales, that are changes in both the kinetic energy on these time scales and the atmospheric transports of momentum and heat accomplished by the short baroclinic waves. The synoptic disturbances, on the other hand, play also an important role in controlling the changes in the mean circulation associated with the ENSO phenomenon. They maintain these typical circulation patterns via barotropic, but counteract them via baroclinic processes. The hypothesis of an impact of the ENSO phenomenon in the Atlantic/European region can be supported. As the determining factor the intensification (reduction) of the Aleutian low and the simultaneous reduction (intensification) of the Icelandic low during El Niño and during La Niña events respectively, is identified. The changes in the intensity of the Aleutian low during the ENSO-events are accompanied by an alteration of the transport of momentum caused by the short baroclinic waves over the North American continent in such a way that the changes in the intensity of the Icelandic low during El Niño as well as during La Niña events are maintained.