AQUARIUS2: Knowledge-based modeling of solvent sites around proteins

The program AQUARIUS2 calculates probable positions for water molecules within the first hydration shell of any protein for which atomic coordinates are known. Like its predecessor, AQUARIUS, it uses a knowledge of water molecules sites from crystallographically determined protein structures. Energy calculations are not employed. It differs substantially from the original program in that a 3-D probability map (for solvent sites) is generated around the surface of the protein instead of the previously used discrete points. The accuracy of the program has been gauged by comparison with experimentally derived water molecule positions for proteins not used in the knowledge base of the program. It has also been tested by combining the probability density maps with crystallographically determined electron density maps for the protein porphobilinogen deaminase. This procedure filters the most likely solvent electron density peaks from the background noise and has been used in the determination of the solvent structure around the protein nerve growth factor. © John Wiley & Sons, Inc.     

Interaction between a partially fluorinated alkyl sulfate and gelatin in aqueous solution

The interaction of a partially fluorinated alkyl sulfate, sodium 1H,1H,2H,2H-perfluorooctyl sulfate (C6F13CH2CH2OSO3Na), with the polyampholyte gelatin has been examined in aqueous solution using surface tension and small-angle neutron scattering (SANS). The 19F chemical shift of each fluorine environment in the surfactant is unaltered by the addition of gelatin, indicating that there is no contact between the gelatin and the fluorocarbon core of the micelle. The chemical shift of the two methylene groups closest to the headgroup is altered when gelatin is present, disclosing the location of the polymer. The critical micelle concentration (cmc) of the surfactant, cmc = 17+/-1 mM, corresponds to an effective alkyl chain (CnH2n+1) length of n = 11. In the presence of gelatin, the cmc is substantially reduced as expected, cmc(1) = 4+/-1 mM, which is also consistent with an effective alkyl chain length of n = 11. In the presence of the fluorosurfactant, the monotonic decay of the SANS from the gelatin-only system is replaced by a substantial peak at an intermediate Q value mirroring the micellar interaction. At low ionic strengths, the gelatin/micelle complex can be described by an ellipsoid. At higher ionic strengths, the electrostatic interaction between the micelles is screened and the peak in the gelatin scattering disappears. The correlation length describing the network structure decreases with increasing SDS concentration as the bound micelles promote a collapse of the network.     

The impact of loyalty and promotion effects on retention rate

Researching customer retention rates is made difficult because of the lack of suitable systems with which to measure it. From a first-order Markov brand-switching model, serial equations are derived to estimate the retention rate using market share and loyalty. To explore the impact of loyalty and promotion programme on retention rate, data from five leading brands for three product categories were obtained to fit the developed model. Findings suggest that: (1) when the loyalty effect remains unchanged over a period of time, the greater the effect of a promotion programme, the greater the retention rate; (2) when the promotion effects among brands are similar, the retention rate varies depending on level of loyalty; and (3) when the proportion of loyal customers is high, the proportion of potential switchers affected by promotion programmes is low. In this case, the impact of a promotion programme on the retention rate is not significant. This model successfully demonstrates how the Markov brand-switching model can be employed to estimate a measure of retention rate from consumer panel data as well as to better understand how promotion affects loyalty, switching behaviour, and retention rate.     

Causal loop diagrams as a de-escalation technique

Escalation of commitment, the tendency of decision makers to keep on investing in losing courses of action, has been shown to be a costly decision bias that affects many areas of decision making. Even though escalation is a widely studied phenomenon, there has been comparatively little research on how to avoid this bias. The present study focuses on de-escalation of commitment and proposes that causal loop diagrams (CLDs) can help to decrease escalating commitment to a failing course of action. By means of an experiment, this study shows that using a CLD decreases escalation tendencies.     

Overcoming the barriers: a qualitative study of simulation adoption in the NHS

This paper addresses a key issue in the health OR literature, namely the apparent failure of OR modelling to become embedded and widely implemented within healthcare organisations. The research presented here is a case study to evaluate the adoption of one particular simulation modelling tool, Scenario Generator (S:G), which was developed by the SIMUL8 Corporation in a PPI partnership with the UK's National Health Service (NHS) Institute for Innovation and Improvement. The study involved semi-structured interviews with employees of 28 Primary Care Trusts who had all been engaged in some way with the initiative, with participants classified as ‘Not Started’, ‘Given Up’ and ‘Actively Using’. This paper presents a brief summary of barriers and facilitators to the successful use of the S:G software, but its main purpose is to focus more broadly on factors influencing the successful adoption of simulation tools in general within healthcare organisations. The insights gained in this study are relevant to improving the uptake of OR modelling in general within the NHS.     

In vitro biocompatibility of electrospun and solvent-cast chitosan substrata towards Schwann, osteoblast, keratinocyte and fibroblast cells

Chitosan or poly(N-acetyl-d-glucosamine-co-d-glucosamine) with a degree of deacetylation of about 85% was fabricated into nanofibrous membranes by electrospinning from 7% w/v chitosan solution in 70:30 v/v trifluoroacetic acid/dichloromethane solvent system. The obtained fibers were smooth without the presence of beads. The diameters of the individual fiber segments were 126 ± 20 nm. The potential for use of the electrospun chitosan nanofibrous membranes as substrates for cell/tissue culture was evaluated with four different cell types, i.e., Schwann cells, osteoblast-like cells, keratinocytes and fibroblasts, in terms of the attachment and the proliferation of the cells as well as the morphology of the seeded and the cultured cells. The results were compared with the corresponding solvent-cast films. Both types of the chitosan substrates supported the attachment and, at the same time, promoted the largest increase in the viability of the cultured keratinocytes. The viability of Schwann cells cultured on these substrates increased marginally well, but the attachment of the cells on the surfaces was relatively poor. Finally, both types of the chitosan substrates showed cytostatic property towards both osteoblast-like cells and fibroblasts, despite the convincingly good attachment of osteoblast-like cells on the surfaces.