Natural inspiration for self-adaptive systems

The emergent behaviour of autonomic systems, together with the scale of their deployment, impedes prediction of the full range of configuration and failure scenarios; thus it is not possible to devise management and recovery strategies to cover all possible outcomes. One solution to this problem is to embed self-managing and self-healing abilities into such applications. Traditional design approaches favour determinism, even when unnecessary. This can lead to conflicts between the non-functional requirements. Natural systems such as ant colonies have evolved cooperative, finely tuned emergent behaviours which allow the colonies to function at very large scale and to be very robust, although non-deterministic. Simple pheromone-exchange communication systems are highly efficient and are a major contribution to their success. This paper proposes that we look to natural systems for inspiration when designing architecture and communications strategies, and presents an election algorithm which encapsulates non-deterministic behaviour to achieve high scalability, robustness and stability.

Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?

Prediction of tandem mass spectrometric (MS/MS) fragmentation for non-peptidic molecules based on structure is of immense interest to the mass spectrometrist. If a reliable approach to MS/MS prediction could be achieved its impact within the pharmaceutical industry could be immense. Many publications have stressed that the fragmentation of a molecular ion or protonated molecule is a complex process that depends on many parameters, making prediction difficult. Commercial prediction software relies on a collection of general heuristic rules of fragmentation, which involve cleaving every bond in the structure to produce a list of 'expected' masses which can be compared with the experimental data. These approaches do not take into account the thermodynamic or molecular orbital effects that impact on the molecule at the point of protonation which could influence the potential sites of bond cleavage based on the structural motif. A series of compounds have been studied by examining the experimentally derived high-resolution MS/MS data and comparing it with the in silico modelling of the neutral and protonated structures. The effect that protonation at specific sites can have on the bond lengths has also been determined. We have calculated the thermodynamically most stable protonated species and have observed how that information can help predict the cleavage site for that ion. The data have shown that this use of in silico techniques could be a possible way to predict MS/MS spectra. Copyright (C) 2009 John Wiley & Sons, Ltd.