Computational chemistry for elucidating protein function: energetics and dynamics of myoglobin-ligand systems

State-of-the-art computational methodologies are used to investigate the energetics and dynamics of photodissociated CO and NO in myoglobin (Mb···CO and Mb···NO). This includes the combination of molecular dynamics, ab initio MD, free energy sampling, and effective dynamics methods to compare the results with studies using X-ray crystallography and ultrafast spectroscopy metho ds. It is shown that modern simulation techniques along with careful description of the intermolecular interactions can give quantitative agreement with experiments on complex molecular systems. Based on this agreement predictions for as yet uncharacterized species can be made.

CASCADE: An Agent Based Framework For Modeling The Dynamics Of Smart Electricity Systems

The Complex Adaptive Systems, Cognitive Agents and Distributed Energy (CASCADE) project is developing a framework based on Agent Based Modelling (ABM). The CASCADE Framework can be used both to gain policy and industry relevant insights into the smart grid concept itself and as a platform to design and test distributed ICT solutions for smart grid based business entities. ABM is used to capture the behaviors of diff erent social, economic and technical actors, which may be defi ned at various levels of abstraction. It is applied to understanding their interactions and can be adapted to include learning processes and emergent patterns. CASCADE models ‘prosumer’ agents (i.e., producers and/or consumers of energy) and ‘aggregator’ agents (e.g., traders of energy in both wholesale and retail markets) at various scales, from large generators and Energy Service Companies down to individual people and devices. The CASCADE Framework is formed of three main subdivisions that link models of electricity supply and demand, the electricity market and power fl ow. It can also model the variability of renewable energy generation caused by the weather, which is an important issue for grid balancing and the profi tability of energy suppliers. The development of CASCADE has already yielded some interesting early fi ndings, demonstrating that it is possible for a mediating agent (aggregator) to achieve stable demandfl attening across groups of domestic households fi tted with smart energy control and communication devices, where direct wholesale price signals had previously been found to produce characteristic complex system instability. In another example, it has demonstrated how large changes in supply mix can be caused even by small changes in demand profi le. Ongoing and planned refi nements to the Framework will support investigation of demand response at various scales, the integration of the power sector with transport and heat sectors, novel technology adoption and diffusion work, evolution of new smart grid business models, and complex power grid engineering and market interactions.

Dynamics of potassium leaching on a hillslope grassland soil

There have been only a few studies of potassium (K) losses from grassland systems, and little is known about their dynamics, especially in relation to nitrogen (N) management. A study was performed during the autumn and winter of 1999 and 2000 to understand the effects of N and drainage on the dynamics of K leaching on a hillslope grassland soil in southwestern England. Two N application rates were studied (0 and 280 kg N ha(-1) yr(-1)), both with and without the drainage. Treatments receiving N also received farmyard manure (FM). Higher total K losses and K concentrations in the leachates were found in the N + FM treatments (150 and 185% higher than in 0 N treatments), which were related to K additions in the FM. Drainage reduced K losses by 35% because of an increase in dry matter production and a reduction in overland and preferential flow. The pattern of change in K concentration in the leachates was associated with preferential flow at the beginning of the drainage season and with matrix flow later in winter, and was best described by a double exponential curve. Rainfall intensity and the autumn application of FM were the main determinants of K losses by leaching. The study provided new insights into the relationships between soil hydrology, rainfall, and K leaching and its implications for grassland systems.

Dynamics of shear-induced orientation transitions in block copolymers

This review discusses liquid crystal phase formation by biopolymers in solution. Lyotropic mesophases have been observed for several classes of biopolymer including DNA, peptides, polymer/peptide conjugates, glycopolymers and proteoglycans. Nematic or chiral nematic (cholesteric) phases are the most commonly observed mesophases, in which the rod-like fibrils have only orientational order. Hexagonal columnar phases are observed for several systems (DNA, PBLG, polymer/peptide hybrids) at higher concentration. Lamellar (smectic) phases are reported less often, although there are examples such as the layer arrangement of amylopectin side chains in starch. Possible explanations for the observed structures are discussed. The biological role of liquid crystal phases for several of these systems is outlined. Commonly, they may serve as a template to align fibrils for defined structural roles when the biopolymer is extruded and dried, for instance in the production of silk by spiders or silkworms, or of chitin in arthropod shells. In other cases, liquid crystal phase formation may occur in vivo simply as a consequence of high concentration, for instance the high packing density of DNA within cell nuclei.

Dynamics of interacting edge defects in copolymer lamellae

It is known that terraces at the air-polymer interface of lamella forming diblock copolymers do not make discontinuous jumps in height. Despite the underlying discretized structure, the height profiles are smoothly varying. The width of a transition region of a terrace edge in isolation is typically several hundreds of nanometres, resulting from a balance between surface tension, chain stretching penalties, and the enthalpy of mixing. What is less well known in these systems is what happens when two transition regions interact with one another. In this study, we investigate the dynamics of the interactions between copolymer lamellar edges. We find that the data can be well described by a model that assumes a repulsion between adjacent edges. While the model is simplistic, and does not include molecular level details, its agreement with the data suggest that some of the the underlying assumptions provide insight into the complex interplay between defects.

Large-scale atmospheric dynamics of the wet winter 2009–2010 and its impact on hydrology in Portugal

The anomalously wet winter of 2010 had a very important impact on the Portuguese hydrological system. Owing to the detrimental effects of reduced precipitation in Portugal on the environmental and socio-economic systems, the 2010 winter was predominantly beneficial by reversing the accumulated precipitation deficits during the previous hydrological years. The recorded anomalously high precipitation amounts have contributed to an overall increase in river runoffs and dam recharges in the 4 major river basins. In synoptic terms, the winter 2010 was characterised by an anomalously strong westerly flow component over the North Atlantic that triggered high precipitation amounts. A dynamically coherent enhancement in the frequencies of mid-latitude cyclones close to Portugal, also accompanied by significant increases in the occurrence of cyclonic, south and south-westerly circulation weather types, are noteworthy. Furthermore, the prevalence of the strong negative phase of the North Atlantic Oscillation (NAO) also emphasises the main dynamical features of the 2010 winter. A comparison of the hydrological and atmospheric conditions between the 2010 winter and the previous 2 anomalously wet winters (1996 and 2001) was also carried out to isolate not only their similarities, but also their contrasting conditions, highlighting the limitations of estimating winter precipitation amounts in Portugal using solely the NAO phase as a predictor.

A mathematical model for the dynamics of Banana Xanthomonas Wilt with vertical transmission and inflorescence infection

A mathematical model for Banana Xanthomonas Wilt (BXW) spread by insect is presented. The model incorporates inflorescence infection and vertical transmission from the mother corm to attached suckers, but not tool-based transmission by humans. Expressions for the basic reproduction number R0 are obtained and it is verified that disease persists, at a unique endemic level, when R0 > 1. From sensitivity analysis, inflorescence infection rate and roguing rate were the parameters with most influence on disease persistence and equilibrium level. Vertical transmission parameters had less effect on persistence threshold values. Parameters were approximately estimated from field data. The model indicates that single stem removal is a feasible approach to eradication if spread is mainly via inflorescence infection. This requires continuous surveillance and debudding such that a 50% reduction in inflorescence infection and 2–3 weeks interval of surveillance would eventually lead to full recovery of banana plantations and hence improved production.

Emergence dynamics of barnyardgrass and jimsonweed from two depths when switching from conventional to reduced and no-till conditions

A cylinder experiment was conducted in northern Greece during 2005 and 2006 to assess emergence dynamics of barnyardgrass (Echinochloa crus-galli (L.) Beauv.) and jimsonweed (Datura stramonium L.) in the case of a switch from conventional to conservation tillage systems (CT). Emergence was surveyed from two burial depths (5 and 10 cm) and with simulation of reduced tillage (i.e. by soil disturbance) and no-till conditions. Barnyardgrass emergence was significantly affected by burial depth, having greater emergence from 5 cm depth (96%) although even 78% of seedlings emerged from 10 cm depth after the two years of study. Emergence of barnyardgrass was stable across years from the different depths and tillage regimes. Jimsonweed seeds showed lower germination than barnyardgrass during the study period, whereas its emergence was significantly affected by soil disturbance having 41% compared to 28% without disturbance. A burial depth x soil disturbance interaction was also determined, which showed higher emergence from 10 cm depth with soil disturbance. Jimsonweed was found to have significantly higher emergence from 10 cm depth with soil disturbance in Year 2. Seasonal emergence timing of barnyardgrass did not vary between the different burial depth and soil disturbance regimes, as it started in April and lasted until end of May in both years. Jimsonweed showed a bimodal pattern, with first emergence starting end of April until mid-May and the second ranging from mid-June to mid-August from 10 cm burial depth and from mid-July to mid-August from 5 cm depth, irrespective of soil disturbance in both cases.