Dynamic load balancing for the distributed mining of molecular structures

In molecular biology, it is often desirable to find common properties in large numbers of drug candidates. One family of methods stems from the data mining community, where algorithms to find frequent graphs have received increasing attention over the past years. However, the computational complexity of the underlying problem and the large amount of data to be explored essentially render sequential algorithms useless. In this paper, we present a distributed approach to the frequent subgraph mining problem to discover interesting patterns in molecular compounds. This problem is characterized by a highly irregular search tree, whereby no reliable workload prediction is available. We describe the three main aspects of the proposed distributed algorithm, namely, a dynamic partitioning of the search space, a distribution process based on a peer-to-peer communication framework, and a novel receiverinitiated load balancing algorithm. The effectiveness of the distributed method has been evaluated on the well-known National Cancer Institute’s HIV-screening data set, where we were able to show close-to linear speedup in a network of workstations. The proposed approach also allows for dynamic resource aggregation in a non dedicated computational environment. These features make it suitable for large-scale, multi-domain, heterogeneous environments, such as computational grids.

Dipole modes on open periodic structures — an experimental study

An experimental study is made of the lower pass-band of waveguides built as necklaces of oblate spheroids. Short lengths of guide are tested in open resonators. The dominant mode is found to be a glow-wave dipole type having no low-frequency cut off. High Q factors indicate low attenuations. Perturbation measurements demonstrate this energy to be concentrated in the vicinity of the guide.

Innovative use of vodcast (Video-Podcast) to enrich learning experience in structures laboratory

Students may have difficulty in understanding some of the complex concepts which they have been taught in the general areas of science and engineering. Whilst practical work such as a laboratory based examination of the performance of structures has an important role in knowledge construction this does have some limitations. Blended learning supports different learning styles, hence further benefits knowledge building. This research involves an empirical study of how vodcasts (video-podcasts) can be used to enrich learning experience in the structural properties of materials laboratory of an undergraduate course. Students were given the opportunity of downloading and viewing the vodcasts on the theory before and after the experimental work. It is the choice of the students when (before or after, before and after) and how many times they would like to view the vodcasts. In blended learning, the combination of face-to-face teaching, vodcasts, printed materials, practical experiments, writing reports and instructors’ feedbacks benefits different learning styles of the learners. For the preparation of the practical, the students were informed about the availability of the vodcasts prior to the practical session. After the practical work, students submitted an individual laboratory report for the assessment of the structures laboratory. The data collection consisted of a questionnaire completed by the students, follow-up semi-structured interviews and the practical reports submitted by them for assessment. The results from the questionnaire were analysed quantitatively, whilst the data from the assessment reports were analysed qualitatively. The analysis shows that most of the students who have not fully grasped the theory after the practical, managed to gain the required knowledge by viewing the vodcasts. According to their feedbacks, the students felt that they have control over how to use the material and to view it as many times as they wish. Some students who have understood the theory may choose to view it once or not at all. Their understanding was demonstrated by their explanations in their reports, and was illustrated by the approach they took to explicate the results of their experimental work. The research findings are valuable to instructors who design, develop and deliver different types of blended learning, and are beneficial to learners who try different blended approaches. Recommendations were made on the role of the innovative application of vodcasts in the knowledge construction for structures laboratory and to guide future work in this area of research.

Blended learning approach to include the innovative use of vodcasts (video-podcasts) to enrich students learning experience in structures laboratory

Students may have difficulty in understanding some of the complex concepts which they have been taught in the general areas of science and engineering. Whilst practical work such as a laboratory based examination of the performance of structures has an important role in knowledge construction this does have some limitations. Blended learning supports different learning styles, hence further benefits knowledge building. This research involves the empirical studies of how an innovative use of vodcasts (video-podcasts) can enrich learning experience in the structural properties of materials laboratory of an undergraduate course. Students were given the opportunity of downloading and viewing the vodcasts on the theory before and after the experimental work. It is the choice of the students when (before or after, before and after) and how many times they would like to view the vodcasts. In blended learning, the combination of face-to-face teaching, vodcasts, printed materials, practical experiments, writing reports and instructors’ feedbacks benefits different learning styles of the learners. For the preparation of the practical laboratory work, the students were informed about the availability of the vodcasts prior to the practical session. After the practical work, students submit an individual laboratory report for the assessment of the structures laboratory. The data collection consists of a questionnaire completed by the students, and the practical reports submitted by them for assessment. The results from the questionnaire were analysed quantitatively, whilst the data from the assessment reports were analysed qualitatively. The analysis shows that students who have not fully grasped the theory after the practical were successful in gaining the required knowledge by viewing the vodcasts. Some students who have understood the theory may choose to view it once or not at all. Their understanding was demonstrated by the quality of their explanations in their reports. This is illustrated by the approach they took to explicate the results of their experimental work, for example, they can explain how to calculate the Young’s Modulus properly and provided the correct value for it. The research findings are valuable to instructors who design, develop and deliver different types of blended learning, and beneficial to learners who try different blended approaches. Recommendations were made on the role of the innovative application of vodcasts in the knowledge construction for structures laboratory and to guide future work in this area of research.

UK commercial property lease structures: Landlord and tenant mismatch

UK commercial property lease structures have come under considerable scrutiny during the past decade since the property crash of the early 1990s. In particular, tenants complained that the system was unfair and that it has blocked business change. Government is committed, through its 2001 election manifesto, to promote flexibility and choice in the commercial property lettings market and a new voluntary Commercial Leases Code of Practice was launched in April 2002. This paper investigates whether occupiers are being offered the leases they require or whether there is a mismatch between occupier requirements and actual leases in the market. It draws together the substantial data now available on the actual terms of leases in the UK and surveys of corporate occupiers' attitude to their occupation requirements. Although the data indicated that UK leases have become shorter and more diverse since 1990, this is still not sufficient to meet the current requirements of many corporate occupiers. It is clear that the inability to manage entry and exit strategies is a major concern to occupiers. Lease length is the primary concern of tenants and a number of respondents comment on the mismatch between lease length in the UK and business planning horizons. The right to break and other problems with alienation clauses also pose serious difficulties for occupiers, thus reinforcing the mismatch. Other issues include repairing and insuring clauses and the type of review clause. There are differences in opinion between types of occupier. In particular, international corporate occupiers are significantly more concerned about the length of lease and the incidence of break clauses than national occupiers and private-sector tenants are significantly more concerned about leasing in general than public-sector occupiers. Proposed solutions by tenants are predictable and include shorter leases, more frequent breaks and relaxation of restrictions concerning alienation and other clauses. A significant number specify that they would pay more for shorter leases and other improved terms. Short leases would make many of the other terms more acceptable and this is why they are the main concern of corporate occupiers. Overall, the evidence suggests that there continues to be a gap between occupiers' lease requirements and those currently offered by the market. There are underlying structural factors that act as an inertial force on landlords and inhibit the changes which occupiers appear to want. Nevertheless, the findings raise future research questions concerning whether UK lease structures are a constraining factor on UK competitiveness.

Vibration-rotation spectra of CH3F

Rotational structure has been resolved and analyzed in the 1049-cm−1 parallel fundamental and the 1182 cm−1 perpendicular fundamental bands in the infrared spectrum of the CH3F molecule. Combination bands at 2223 cm−1 and around 2650 cm−1 have also been studied. The effective resolving power of the spectrometer was 0.25 cm−1 for all these bands. The two long-wavelength fundamentals have been analyzed in much greater detail than in previous work, and a complete analysis of the perpendicular band has been made, including the J-structure in the P and R branches of the sub-bands. Rotational constants of CH3F determined in this work and elsewhere are summarized in Table XIII of the text. Some anomalous intensity perturbations in the rotation lines of the 1182-cm−1 fundamental have been observed, and are discussed.

Vibration-rotation spectra of monofluoroacetylene: 1700 to 7500 cm−1

High-resolution vibration-rotation spectra of monofluoroacetylene are reported for many bands in the region 1700 to 7500 cm−1. The spectra were observed on Nicolet 7199 and Bruker IFS 120 Fourier spectrometers, with resolutions of about 0.06 and 0.003 cm−1, respectively. About 130 bands have been observed in this region, of which about 80 have been rotationally analyzed. The assignment of vibrational labels to the higher energy levels is complicated by the effects of strong Fermi resonances, and many weak localized rotational resonances are observed.

Raman selection rules for vibration-rotation transitions in symmetric top molecules

Symmetry restrictions on Raman selection rules can be obtained, quite generally, by considering a Raman allowed transition as the result of two successive dipole allowed transitions, and imposing the usual symmetry restrictions on the dipole transitions. This leads to the same results as the more familiar polarizability theory, but the vibration-rotation selection rules are easier to obtain by this argument. The selection rules for symmetric top molecules involving the (+l) and (-l) components of a degenerate vibrational level with first-order Coriolis splitting are derived in this paper. It is shown that these selection rules depend on the order of the highest-fold symmetry axis Cn, being different for molecules with n=3, n=4, or n ≧ 5; moreover the selection rules are different again for molecules belonging to the point groups Dnd with n even, and Sm with 1/2m even, for which the highest-fold symmetry axes Cn and Sm are related by m=2n. Finally it is shown that an apparent anomaly between the observed Raman and infra-red vibration-rotation spectra of the allene molecule is resolved when the correct selection rules are used, and a value for the A rotational constant of allene is derived without making use of the zeta sum rule.

The two-dimensional anharmonic oscillator I: vibration-rotation constants of fulminic acid, HCNO

The lowest-wavenumber vibration of HCNO and DCNO, ν5, is known to involve a largeamplitude low-frequency anharmonic bending of the CH bond against the CNO frame. In this paper the anomalous vibrational dependence of the observed rotational constants B(v5, l5), and of the observed l-doubling interactions, is interpreted according to a simple effective vibration-rotation Hamiltonian in which the appropriate vibrational operators are averaged in an anharmonic potential surface over the normal coordinates (Q5x, Q5y). All of the data on both isotopes are interpreted according to a single potential surface having a minimum energy at a slightly bent configuration of the HCN angle ( 170°) with a maximum at the linear configuration about 2 cm−1 higher. The other coefficients in the Hamiltonian are also interpreted in terms of the structure and the harmonic and anharmonic force fields; the substitution structure at the “hypothetical linear configuration” determined in this way gives a CH bond length of 1.060 Å, in contrast to the value 1.027 Å determined from the ground-state rotational constants. We also discuss the difficulties in rationalizing our effective Hamiltonian in terms of more fundamental theory, as well as the success and limitations of its use in practice.