Stability of Dimeric Interface in Banana Lectin: Insight from Molecular Dynamics Simulations

Banana lectin (Banlec) is a homodimeric non-glycosylated protein. It exhibits the b-prism I structure. High-temperature molecular dynamics simulations have been utilized to monitor and understand early stages of thermally induced unfolding of Banlec. The present study elucidates the behavior of the dimeric protein at four different temperatures and compares the structural and conformational changes to that of the minimized crystal structure. The process of unfolding was monitored by following the radius of gyration, the rms deviation of each residue, change in relative solvent accessibility and the pattern of inter- and intra-subunit interactions. The overall study demonstrates that the Banlec dimer is a highly stable structure, and the stability is mostly contributed by interfacial interactions. It maintains its overall conformation during high-temperature (400–500 K) simulations, with only the unstructured loop regions acquiring greater momentum under such condition. Nevertheless, at still higher temperatures (600 K) the tertiary structure is gradually lost which later extends to loss of secondary structural elements. The pattern of hydrogen bonding within the subunit and at the interface across different stages has been analyzed and has provided rationale for its intrinsic high stability.

Ultrafast Solvation Dynamics of an Ion in the gamma-Cyclodextrin Cavity: The Role of Restricted Environment

A detailed study of the solvation dynamics of a charged coumarin dye molecule in gamma-cyclodextrin/water has been carried out by using two different theoretical approaches. The first approach is based on a multishell continuum model (MSCM). This model predicts the time scales of the dynamics rather well, provided an accurate description of the frequency-dependent dielectric function is supplied. The reason for this rather surprising agreement is 2-fold. First, there is a cancellation of errors, second, the two-zone model mimics the heterogeneous microenvironment surrounding the ion rather well. The second approach is based on the molecular hydrodynamics theory (MI-IT). In this molecular approach, the solvation dynamics has been studied by restricting the translational motion of the solvent molecules enclosed within the cavity. The results from the molecular theory are also in good agreement with the experimental results. Our study indicates that, in the present case, the restricted environment affects only the long time decay of the solvation time correlation function. The short time dynamics is still governed by the librational (and/or vibrational) modes present in bulk water.

The dynamics of polymerized carbon nanotubes in semiconductor polymer electronics and electro-mechanical sensing

Polymerized carbon nanotubes (CNTs) are promising materials for polymer-based electronics and electro-mechanical sensors. The advantage of having a polymer nanolayer on CNTs widens the scope for functionalizing it in various ways for polymer electronic devices. However, in this paper, we show for the first time experimentally that, due to a resistive polymer layer having carbon nanoparticle inclusions and polymerized carbon nanotubes, an interesting dynamics can be exploited. We first show analytically that the relative change in the resistance of a single isolated semiconductive nanotube is directly proportional to the axial and torsional dynamic strains, when the strains are small, whereas, in polymerized CNTs, the viscoelasticity of the polymer and its effective electrical polarization give rise to nonlinear effects as a function of frequency and bias voltage. A simplified formula is derived to account for these effects and validated in the light of experimental results. CNT–polymer-based channels have been fabricated on a PZT substrate. Strain sensing performance of such a one-dimensional channel structure is reported. For a single frequency modulated sine pulse as input, which is common in elastic and acoustic wave-based diagnostics, imaging, microwave devices, energy harvesting, etc, the performance of the fabricated channel has been found to be promising.

Programming an FPGA to Emulate the Dynamics of DC Machines

This paper presents the programming an FPGA (Field Programmable Gate Array) to emulate the dynamics of DC machines. FPGA allows high speed real time simulation with high precision. The described design includes block diagram representation of DC machine, which contain all arithmetic and logical operations. The real time simulation of the machine in FPGA is controlled by user interfaces they are Keypad interface, LCD display on-line and digital to analog converter. This approach provides emulation of electrical machine by changing the parameters. Separately Exited DC machine implemented and experimental results are presented.

A follow up MRI-based geometry and computational fluid dynamics study of carotid bifurcation

Cardiovascular disease is the leading causes of death in the developed world. Wall shear stress (WSS) is associated with the initiation and progression of atherogenesis. This study combined the recent advances in MR imaging and computational fluid dynamics (CFD) and evaluated the patient-specific carotid bifurcation. The patient was followed up for 3 years. The geometry changes (tortuosity, curvature, ICA/CCA area ratios, central to the cross-sectional curvature, maximum stenosis) and the CFD factors (Velocity distribute, Wall Shear Stress (WSS) and Oscillatory Shear Index (OSI)) were compared at different time points.The carotid stenosis was a slight increase in the central to the cross-sectional curvature, and it was minor and variable curvature changes for carotid centerline. The OSI distribution presents ahigh-values in the same region where carotid stenosis and normal border, indicating complex flow and recirculation.The significant geometric changes observed during the follow-up may also cause significant changes in bifurcation hemodynamics.

NMR studies of molecular dynamics in tetramethylammonium tetrabromo cadmate

Internal motions in a A2BX4 compound (tetramethylammonium tetrabromo cadmate) have been investigated using proton spin—lattice relaxation time (T1) and second moment (M2) measurements in the temperature range 77 to 400 K. T1 measurements at three Larmor frequencies (10, 20 and 30 MHz) show isotropic tumbling of the tetramethylammonium group, random reorientation of methyl groups and spin—rotation interaction, and the corresponding parameters have been computed. The cw spectrum is narrow throughout the temperature range and shows side bands at the lowest temperature. This observation, along with the free-induction-decay behavior at these temperatures, is interpreted as the onset of a coherent motion, e.g. methyl group quantum tunnelling.

Separability in relativistic Hamiltonian particle dynamics

The problem of separability in recent models of classical relativistic interacting particles is examined. This physical requirement is shown to be more subtle than naive separability of all the constraints defining the system: it is adequate to be able to canonically transform the time-fixing constraints from an unseparated to a separated form when clusters emerge. Viewing separability in this way, and within a specific framework, we are led to a new no-interaction theorem which states the incompatibility of nontrivial interaction with relativistic invariance, separability, and invariant world lines for more than two particles.

Linking spatial stock dynamics and economics: Evaluation of indicators and fishery management for the travelling eastern king prawn (Melicertus plebejus)

Reduced economic circumstances havemoved management goals towards higher profit, rather than maximum sustainable yields in several Australian fisheries. The eastern king prawn is one such fishery, for which we have developed new methodology for stock dynamics, calculation of model-based and data-based reference points and management strategy evaluation. The fishery is notable for the northward movement of prawns in eastern Australian waters, from the State jurisdiction of New South Wales to that of Queensland, as they grow to spawning size, so that vessels fishing in the northern deeper waters harvest more large prawns. Bioeconomic fishing data were standardized for calibrating a length-structured spatial operating model. Model simulations identified that reduced boat numbers and fishing effort could improve profitability while retaining viable fishing in each jurisdiction. Simulations also identified catch rate levels that were effective for monitoring in simple within-year effort-control rules. However, favourable performance of catch rate indicators was achieved only when a meaningful upper limit was placed on total allowed fishing effort. Themethods and findings will allow improved measures for monitoring fisheries and inform decision makers on the uncertainty and assumptions affecting economic indicators.

State space formulation of ammonia reactor dynamics

The specific objective of this paper is to develop a state space model of a tubular ammonia reactor which is the heart of an ammonia plant in a fertiliser complex. A ninth order model with three control inputs and two disturbance inputs is generated from the nonlinear distributed model using linearization and lumping approximations. The lumped model is chosen such that the steady state temperature at the exit of the catalyst bed computed from the simplified state space model is close enough to the one computed from the nonlinear steady state model. The model developed in this paper is very useful for the design of continuous/discrete versions of single variable/multivariable control algorithms.

Spawning stock dynamics of two penaeid prawns, Metapenaeus bennettae and Penaeus esculentus, in Moreton Bay, Queensland, Australia

Spawning stock dynamics of 2 commercially important penaeid prawns, Metapenaeus bennettae and Penaeus esculentus, from 9 stations in Moreton Bay (27°15'S, 153°15'E), southeast Queensland, Australia, were examined. An egg production index (EPI), based on the relative abundance, proportion that were mature or ripe, and size of adult females, was used as a measure of egg production in the 2 populations. Egg production by M. bennettae was 20 to 30 higher than that by P. esculentus, extended over 7 to 8 mo each year and peaked from February to March (late summer to early autumn). Monthly patterns in egg production by M. bennettae varied between years. In contrast, P. esculentus produced most of its eggs in a single, clearly defined peak in October (spring), although production continued to March (early autumn) each year. The seasonal onset and subsequent decline in maturation in P. esculentus were rapid. Egg production by M. bennettae was several times higher at the 5 northern stations than at the 4 southern stations and negatively correlated with salinity during the main spawning period. Egg production by P. esculentus was less varied among stations and positively correlated with depth. P. esculentus appeared more likely than M. bennettae to experience recruitment overfishing because (1) the peak spawning period for P. esculentus was dependent on relatively few adult females spawning over a short period, and (2) the selectivity of trawl nets used in the bay was much higher for P. esculentus spawners than for those of M. bennettae. Compared with more northern populations, P. esculentus in Moreton Bay matured at a larger size, had lower incidences of insemination and mature or ripe females, and had a shorter spawning period. These results suggest the likelihood of recruitment overfishing in P. esculentus increases with increasing latitude.

Dynamics of plant populations in Heteropogon contortus(black speargrass) pastures on a granite landscape in southern Queensland. 2. Seed production and soil seed banks of H. contortus

Seed production and soil seed hanks of H. contortus were studied in a subset of treatments within an extensive grazing study conducted in H. contortus pasture in southern Queensland between 1990 and 1996. Seed production of H. contortus in autumn ranged from 260 to 1800 seeds/m2 with much of this variation due to differences in rainfall between years. Seed production was generally higher in the silver-leaved ironbark than in the narrow-leaved ironbark land class and was also influenced by a consistent stocking rate x pasture type interaction. Inflorescence density was the main factor contributing to the variable seed production and was related to the rainfall received during February. The number of seeds per inflorescence was unaffected by seasonal rainfall, landscape position, stocking rate or legume oversowing. Seed viability was related to the rainfall received during March. Soil seed banks in spring varied from 130 to 520 seeds/m2 between 1990 and 1995 with generally more seed present in the silver-leaved ironbark than in the narrow-leaved ironbark land class. There were poor relationships between viable seed production and the size of the soil seed bank, and between the size of the soil seed bank and seedling recruitment. This study indicates that H. contortus has the potential to produce relatively large amounts of seed and showed that the seasonal pattern of rainfall plays a major role in achieving this potential

Dynamics of plant populations in Heteropogon contortus(black speargrass) pastures on a granite landscape in southern Queensland. 1. Dynamics of H. contortus populations

The dynamics of Heteropogon contortus (black speargrass) populations were measured in a subset of treatments contained within an extensive grazing study conducted between 1990 and 1996 in H. contortus pasture in southern Queensland. This subset included 2 landscape positions and 3 stocking rates in both native pasture and legume-oversown native pasture. Severe drought conditions throughout much of the study necessitated ongoing adjustments to the original stocking rates and, as a result, drought was the major influence on the dynamics of H. contortus populations. Plant density and basal area in the silver-leaved ironbark landscape were consistently higher than those in the narrow-leaved ironbark landscape. There was limited evidence of any impact by either light or moderate stocking rate but there was evidence of an impact at the heaviest stocking rate. There was minimal impact of legume oversowing. Relatively large fluctuations in plant density occurred during this study resulting from the death of existing plants, due mainly to drought, and seedling recruitment. Similarly, there were relatively large fluctuations in basal area caused mainly by changes in plant size. Rates for turnover of plant numbers were relatively high whereas plant turnover rates of basal areas were relatively low. Regular seedling recruitment appeared necessary to ensure the persistence of this species. Despite the high turnover, populations were maintained at reasonable levels indicating the overall resilience of H. contortus.

Conformational Dynamics in Alkyl Chains of an Anchored Bilayer: A Molecular Dynamics Study

Molecular dynamics (MD) simulations are reported for an anchored bilayer formed by the intercalation of cetyl trimethyl ammonium (CTA) and CH3(CH2)15N+(CH3) ions in a layered solid, CdPS3. The intercalated CTA ions are organized with the cationic headgroups tethered to the inorganic sheet and the hydrocarbon tails arranged as bilayers. Simulations were performed at three temperatures, 65, 180, and 298 K, using an isothermal−isobaric ensemble that was subsequently switched once macroscopic parameters had converged to a canonical isothermal−isochoric ensemble. The simulations are able to reproduce the experimental features of this system, including the formation of the bilayer and layer-to-layer separation distance. An analysis of the conformation of the chains showed that at all three temperatures a fraction of the alkyl chains retained a planar all-trans conformation, and that gauche bonds occurred as part of a “kink” (gauche+−trans−gauche−) sequence and not as isolated gauche bonds. Trans−gauche isomerization rates for the alkyl chains in the anchored bilayer are slower than those in lipid bilayers at the same temperature and show a progressive increase as the torsion numbers approach the tail. A two-dimensional periodic Voronoi tessellation analysis was performed to obtain the single-molecular area of an alkyl chain in the bilayer. The single-molecular area relaxation times are an order of magnitude longer than the trans−gauche isomerization times. The results indicate that the trans−gauche isomerization is associated with the creation and annihilation of a kink defect sequence. The results of the present MD simulation explain the apparent conflicting estimates of the gauche disorder in this system as obtained from infrared and 13C nuclear magnetic resonance measurements.

Agent-based modelling of worker interactions and related impacts on workplace dynamics

This study uses agent based modelling to simulate the worker interactions within a workplace and to investigate how the interactions can have impact on the workplace dynamics. Two new models (Bounded Confidence with Bias model and Relative Agreement with Bias model) are built based on the theoretical foundation of two existing models. A new factor, namely bias, is added into the new models which raises several issues to be studied.