Leading coordinate analysis of reaction pathways in proton chain transfer: Application to a two-proton transfer model for the green fluorescent protein

The ‘leading coordinate’ approach to computing an approximate reaction pathway, with subsequent determination of the true minimum energy profile, is applied to a two-proton chain transfer model based on the chromophore and its surrounding moieties within the green fluorescent protein (GFP). Using an ab initio quantum chemical method, a number of different relaxed energy profiles are found for several plausible guesses at leading coordinates. The results obtained for different trial leading coordinates are rationalized through the calculation of a two-dimensional relaxed potential energy surface (PES) for the system. Analysis of the 2-D relaxed PES reveals that two of the trial pathways are entirely spurious, while two others contain useful information and can be used to furnish starting points for successful saddle-point searches. Implications for selection of trial leading coordinates in this class of proton chain transfer reactions are discussed, and a simple diagnostic function is proposed for revealing whether or not a relaxed pathway based on a trial leading coordinate is likely to furnish useful information.

Computing with elation groups

We have proved that elation groups of a certain infinite family of Roman generalized quadrangles are not isomorphic to those of associated flock generalized quadrangles. The proof is theoretical, but is based upon detailed computations. Here we elaborate on the explicit computer calculations which inspired the proof.

A large-scale computing infrastructure for design education

Most departmental computing infrastructure reflects the state of networking technology and available funds at the time of construction, which converge in a preconceived notion of homogeneity of network architecture and usage patterns. The DMAN (Digital Media Access Network) project, a large-scale server and network foundation for the Hong Kong Polytechnic University's School of Design was created as a platform that would support a highly complex academic environment while giving maximum freedom to students, faculty and researchers through simplicity and ease of use. As a centralized multi-user computation backbone, DMAN faces an extremely hetrogeneous user and application profile, exceeding implementation and maintenance challenges of typical enterprise, and even most academic server set-ups. This paper sumarizes the specification, implementation and application of the system while describing its significance for design education in a computational context.

Designing usable ubiquitous computing

This paper demonstrates that in order to design successful ubiquitous computing, designers must consider concurrently both the end user interactions in the context of use and the sustainability of the technology and its underlying infrastructure. We describe methods used to create more useful collaboration and communication between users, designers and engineers in designing ubiquitous computing systems. We tested these methods in a real domain in an attempt to create a system that is affordable, minimally disrupts the end-user's workplace and improves human-computer interaction.