Membrane protein structure quality in molecular dynamics simulation

Our goal was to assess the relationship between membrane protein quality, output from protein quality checkers and output from molecular dynamics (MD) simulations. Membrane transport proteins are essential for a wide range of cellular processes. Structural features of integral membrane proteins are still under-explored due to experimental limitations in structure determination. Computational techniques can be used to exploit biochemical and medium resolution structural data, as well as sequence homology to known structures, and enable us to explore the structure-function relationships in several transmembrane proteins. The quality of the models produced is vitally important to obtain reliable predictions. An examination of the relationship between model stability in molecular dynamics (MD) simulations derived from RMSD (root mean squared deviation) and structure quality assessment from various protein quality checkers was undertaken. The results were compared to membrane protein structures, solved at various resolution, by either X-ray or electron diffraction techniques. The checking programs could predict the potential success of MD in making functional conclusions. MD stability was shown to be a good indicator for the quality of structures. The quality was also shown to be dependent on the resolution at which the structures were determined.     

Systemic risk: the dynamics of model banking systems

The recent banking crises have made it clear that increasingly complex strategies for managing risk in individual banks have not been matched by corresponding attention to overall systemic risks. We explore some simple mathematical caricatures for ‘banking ecosystems’, with emphasis on the interplay between the characteristics of individual banks (capital reserves in relation to total assets, etc.) and the overall dynamical behaviour of the system. The results are discussed in relation to potential regulations aimed at reducing systemic risk.     

Micro- and nanotechnology in cardiovascular tissue engineering

While in nature the formation of complex tissues is gradually shaped by the long journey of development, in tissue engineering constructing complex tissues relies heavily on our ability to directly manipulate and control the micro-cellular environment in?vitro. Not surprisingly, advancements in both microfabrication and nanofabrication have powered the field of tissue engineering in many aspects. Focusing on cardiac tissue engineering, this paper highlights the applications of fabrication techniques in various aspects of tissue engineering research: (1)?cell responses to micro-?and nanopatterned topographical cues, (2)?cell responses to patterned biochemical cues, (3)?controlled 3D scaffolds, (4)?patterned tissue vascularization and (5)?electromechanical regulation of tissue assembly and function.     

Antiviral treatment for the control of pandemic influenza: some logistical constraints.

Disease control programmes for an influenza pandemic will rely initially on the deployment of antiviral drugs such as Tamiflu, until a vaccine becomes available. However, such control programmes may be severely hampered by logistical constraints such as a finite stockpile of drugs and a limit on the distribution rate. We study the effects of such constraints using a compartmental modelling approach.We find that the most aggressive possible antiviral programme minimizes the final epidemic size, even if this should lead to premature stockpile run-out. Moreover, if the basic reproductive number R(0) is not too high, such a policy can avoid run-out altogether. However, where run-out would occur, such benefits must be weighed against the possibility of a higher epidemic peak than if a more conservative policy were followed.Where there is a maximum number of treatment courses that can be dispensed per day, reflecting a manpower limit on antiviral distribution, our results suggest that such a constraint is unlikely to have a significant impact (i.e. increasing the final epidemic size by more than 10%), as long as drug courses sufficient to treat at least 6% of the population can be dispensed per day.     

Modelling hydrate formation kinetics of a hydrate promoter-water-natural gas system in a semi-batch spray reactor

Hydrate formation kinetic modelling studies reported so far mainly concentrates on pure water-gas systems in stirred-tank batch environments. This work proposes a model for gas hydrate formation kinetics of a hydrate promoter-water-natural gas system in a semi-batch reactor assuming steady-state, isothermal and isobaric conditions. The hydrate formation kinetics was modelled after extending the recent method proposed by Kashchiev and Firoozabadi (J. Crystral Growth 241 (2002a) 220; J. Crystal Growth 243 (2002b) 476; J. Crystal Growth 250 (2003) 499) for a single component gas-water system to a multi-component gas-water-additive system. The extended Kashchiev and Firoozabadi model was applied for a semi-batch spray reactor here for the first time. The hydrate formation experiments were carried out in a pilot plant spray reactor at three different pressure-temperature regimes to determine the actual hydrate formation kinetics in the spray reactor. The experiment results were then used to finetune the adjustable parameters to facilitate accurate model predictions.     

Health in financial crises: economic recession and tuberculosis in Central and Eastern Europe

The ongoing global financial crisis, which began in 2007, has drawn attention to the effect of declining economic conditions on public health. A quantitative analysis of previous events can offer insights into the potential health effects of economic decline. In the early 1990s, widespread recession across Central and Eastern Europe accompanied the collapse of the Soviet Union. At the same time, despite previously falling tuberculosis (TB) incidence in most countries, there was an upsurge of TB cases and deaths throughout the region. Here, we study the quantitative relationship between the lost economic productivity and excess TB cases and mortality. We use the data of the World Health Organization for TB notifications and deaths from 1980 to 2006, and World Bank data for gross domestic product. Comparing 15 countries for which sufficient data exist, we find strong linear associations between the lost economic productivity over the period of recession for each country and excess numbers of TB cases (r² = 0.94, p < 0.001) and deaths (r² = 0.94, p < 0.001) over the same period. If TB epidemiology and control are linked to economies in 2009 as they were in 1991 then the Baltic states, particularly Latvia, are now vulnerable to another upturn in TB cases and deaths. These projections are in accordance with emerging data on drug consumption, which indicate that these countries have undergone the greatest reductions since the beginning of 2008. We recommend close surveillance and monitoring during the current recession, especially in the Baltic states.