Towards an Operational Model for Prevention and Treatment of Asthma Attacks

Asthma is one of the major chronic diseases in many countries. At present there is no cure for asthma, but medical advances can help to reduce the chances of attacks of the condition. Efficient care for asthma involves complexity, uncertainty, variability and the use of scarce resources, and these are the same conditions that indicate a possible use for the modelling approach of operational research. This paper is concerned with a pilot model that was developed through joint work by medical professionals and operational researchers. The development of the model is explained and illustrative results indicate the potential value of the modelling approach for the care of asthma in the community.     

Modelling for the planning and management of bed capacities in hospitals

The internal dynamics of a hospital represent a complex non-linear structure. Planning and management of bed capacities must be evaluated within an environment of uncertainty, variability and limited resources. A common approach is to plan and manage capacities based on simple deterministic spreadsheet calculations. This paper demonstrates that these calculations typically do not provide the appropriate information and result in underestimating true bed requirements. More sophisticated, flexible and necessarily detailed capacity models are needed. The development and use of such a simulation model is presented in this paper. The modelling work, in conjunction with a major UK NHS Trust, considers various types of patient flows, at the individual patient level, and resulting bed needs over time. The consequence of changes in capacity planning policies and management of existing capacities can be readily examined. The work has highlighted the need for evaluating hospital bed capacities in light of both bed occupancies and refused admission rates. The relationship between occupancy and refusals is complex and often overlooked by hospital managers.     

Mother-to-child transmission of HIV: a simulation-based approach for the evaluation of intervention strategies

Mother-to-child transmission (MTCT) of HIV is the most significant source of HIV infection in children below the age of 15 years. In 2000 alone, about 600 000 new infections occurred, the vast majority from mothers living in developing countries who were not aware of their HIV-positive status. To date, at least 4.3 million children have died from AIDS. In this paper, we discuss the development of an operational model that can be used to evaluate intervention options for the prevention of MTCT of HIV. The problem was approached by defining suitable pregnancy risk groups, prevention options and the required model outputs to evaluate different intervention strategies. The method chosen to approach the problem was a discrete-event, three-phase simulation, built in Visual Basic, with a stochastic semi-Markov structure. The developed model takes individual pregnant women through each stage of their pregnancy, labour and birth. Different intervention strategies may be modelled at any time, including short-course antiretroviral drugs and cessation of breastfeeding. The model is demonstrated with data from Botswana, which has one of the highest HIV-infection rates in the world.     

Role of Ion exchange in permeation processes

The single ion transport of transition metal ions like Cu²⁺, Co²⁺, Ni²⁺ and Zn²⁺ were carried out through the H⁺ and alkali metal ion forms of Nafion membrane. These studies showed that the ion exchange selectivity coefficient of the permeating ion had an effect on its transport process. It was found that the diffusion coefficient values (D) were directly proportional to the selectivity coefficient (K). This shows that the initial stage of permeation is governed by ion exchange process (effect of K on D).     

How Does Solvation Affect the Binding of Hydrophilic Amino Saccharides to Cucurbit[7]uril with Exceptional Anomeric Selectivity?

Cucurbit[7]uril (CB[7]) is known to bind strongly to hydrophilic amino saccharide guests with exceptional α‐anomer selectivities under aqueous conditions. Single‐crystal X‐ray crystallography and computational methods were used to elucidate the reason behind this interesting phenomenon. The crystal structures of protonated galactosamine (GalN) and glucosamine (GluN) complexes confirm the inclusion of α anomers inside CB[7] and disclose the details of the host–guest binding. Whereas computed gas‐phase structures agree with these crystal structures, gas‐phase binding free energies show preferences for the β‐anomer complexes over their α counterparts, in striking contrast to the experimental results under aqueous conditions. However, when the solvation effect is considered, the binding structures drastically change and the preference for the α anomers is recovered. The α anomers also tend to bind more tightly and leave less space in the CB[7] cavity toward inclusion of only one water molecule, whereas loosely bound β anomers leave more space toward accommodating two water molecules, with markedly different hydrogen‐bonding natures. Surprisingly, entropy seems to contribute significantly to both anomeric discrimination and binding. This suggests that of all the driving factors for the strong complexation of the hydrophilic amino saccharide guests, water mediation plays a crucial role in the anomer discrimination.     

Computation of mixed mode stress intensity factors in a four-point bend specimen

Four-point bend specimen is one of the most important specimens of the fracture mechanics because it can produce mixed modes I and II. Therefore, computation of stress intensity factors in this specimen is of practical interest. Several relations have been suggested that no one of them has completely considered the effects of the loading point and crack geometry. In this paper, mixed mode stress intensity factors of the bend specimen are computed by finite element method (FEM) and after validating by comparing with the available results in the literature, the results will be assessed to determine the effects of different crack location and loading distances from the middle of the specimen. Finally, two new coefficients comprising these effects are introduced.     

Coumarine–imino–C2-glucosyl conjugate as receptor for Cu in blood serum milieu,on silica gel sheet and in Hep G2 cells and the characterization of the species of recognition

A coumarine–imino–C2-glucosyl conjugate (L) was synthesized and characterized. The conjugate L is found to recognize Cu²⁺ in aqueous HEPES buffer by exhibiting a 95% fluorescence quenching in pH range 7–10 even in the presence of several biologically and ecologically relevant metal ions. Fluorescence on–off behavior has been clearly demonstrated on the basis of the binding variability of Cu²⁺ to L. The binding has been elicited through the changes observed in fluorescence, absorption, ESI-MS and ¹H NMR titrations. All the other thirteen metal ions studied did not show any change in the fluorescence emission. These ions do not interfere with the recognition of Cu²⁺ by L. The structural features of [CuL]₂ complex in both the isomeric forms were established by DFT computational calculations. The utility of L has been demonstrated by showing its sensitivity toward Cu²⁺ on a thin layer of silica gel. The L gives sensitive fluorescence signals for Cu²⁺ even in blood serum and exhibits appropriate fluorescence responses in living cells.     

Electronic structure, molecular electrostatic potentials, vibrational spectra in substituted calix[n]arenes (n = 4, 5) from density functional theory

Electronic structure, molecular electrostatic potential, and vibrational frequencies of para-substituted calix[n]arene CX[n]-R (n = 4, 5; R = H, NH(2), t-Bu, CH(2)Cl, SO(3)H, NO(2)) and their thia analogs (S-CX[n]-R; with R = H and t-Bu) in which sulfur bridges two aromatic rings of CX[n] have been derived from the density functional theory. A rotation around CH(2) groups connecting the phenol rings engenders four, namely, cone, partial cone, 1,2-alternate, and 1,3-alternate CX[n]-R conformers. Of these, the cone conformer comprising of large number of O1-H1···O1' interactions turns out to be of lowest energy. Normal vibration analysis reveal the O1-H1 stretching frequency of unsubstituted CX[n] shifts to higher wavenumber (blue shift) on substitution of electron-withdrawing (NO(2) or SO(3)H) groups, while electron-donating substituents (NH(2), t-Bu) engender a shift of O1-H1 vibration in the opposite direction (red shift). The direction of frequency shifts have been analyzed using natural bond orbital analysis and molecular electrostatic potential (MESP) topography. Furthermore, calculated (1)H NMR chemical shift (δ(H)) in modified CX[n] hosts follow the order: H1 > H3/H5 > H7(a) > H7(b). The δ(H) values in CX[4] are in consonant with the observed (1)H NMR spectra.