Can current force fields reproduce ring puckering in 2-O-sulfo-α-l-iduronic acid? A molecular dynamics simulation study

The monosaccharide 2-O-sulfo-α-l-iduronic acid (IdoA2S) is one of the major components of glycosaminoglycans. The ability of molecular mechanics force fields to reproduce ring-puckering conformational equilibrium is important for the successful prediction of the free energies of interaction of these carbohydrates with proteins. Here we report unconstrained molecular dynamics simulations of IdoA2S monosaccharide that were carried out to investigate the ability of commonly used force fields to reproduce its ring conformational flexibility in aqueous solution. In particular, the distribution of ring conformer populations of IdoA2S was determined. The GROMOS96 force field with the SPC/E water potential can predict successfully the dominant skew-boat to chair conformational transition of the IdoA2S monosaccharide in aqueous solution. On the other hand, the GLYCAM06 force field with the TIP3P water potential sampled transitional conformations between the boat and chair forms. Simulations using the GROMOS96 force field showed no pseudorotational equilibrium fluctuations and hence no inter-conversion between the boat and twist boat ring conformers. Calculations of theoretical proton NMR coupling constants showed that the GROMOS96 force field can predict the skew-boat to chair conformational ratio in good agreement with the experiment, whereas GLYCAM06 shows worse agreement. The omega rotamer distribution about the C5–C6 bond was predicted by both force fields to have torsions around 10°, 190°, and 360°.

Technology : A mobilising force for a radical design pedagogy [Editorial - Special Issue]

This special issue of the Journal of Learning Design, led by Jill Franz and Lindy Osborne, from the School of Design in the Creative Industries Faculty at the Queensland University of Technology, is grounded in Design Education. Its papers are drawn from differing fields of design: digital media, architecture, and environmental design. Each makes use of technologies in differing ways but all share the singular purpose of achieving enhanced learning outcomes from students.

Analysis of steel structures for first- and second-order element (displacement and force) solutions

Finite element method (FEM) relies on an approximate function to fit into a governing equation and minimizes the residual error in the integral sense in order to generate solutions for the boundary value problems (nodal solutions). Because of this FEM does not show simultaneous capacities for accurate displacement and force solutions at node and along an element, especially when under the element loads, which is of much ubiquity. If the displacement and force solutions are strictly confined to an element’s or member’s ends (nodal response), the structural safety along an element (member) is inevitably ignored, which can definitely hinder the design of a structure for both serviceability and ultimate limit states. Although the continuous element deflection and force solutions can be transformed into the discrete nodal solutions by mesh refinement of an element (member), this setback can also hinder the effective and efficient structural assessment as well as the whole-domain accuracy for structural safety of a structure. To this end, this paper presents an effective, robust, applicable and innovative approach to generate accurate nodal and element solutions in both fields of displacement and force, in which the salient and unique features embodies its versatility in applications for the structures to account for the accurate linear and second-order elastic displacement and force solutions along an element continuously as well as at its nodes. The significance of this paper is on shifting the nodal responses (robust global system analysis) into both nodal and element responses (sophisticated element formulation).

Nonlinear electromagnetic fields in 0.5 MHz inductively coupled plasmas

Radial profiles of magnetic fields in the electrostatic (E) and electromagnetic (H) modes of low-frequency (∼500) inductively coupled plasmas (ICP) were measured using miniature magnetic probes. A simplified plasma fluid model explaining the generation of the second harmonics of the azimuthal magnetic field in the plasma source was proposed. Because of apparent similarity in the procedure of derivation of the pondermotive force-caused nonlinear terms, pronounced generation of the nonlinear static azimuthal magnetic field could be expected.

Re-invent yourself: from London intensive care nursing and the Nigerian oil fields to an an academic library in Brisbane; a career change worth making.

A complete change of career forces a seismic shift in every aspect of your life. From day one, you have to face the loss of long held beliefs, behaviours, the known world of self, and security. We came from professions that themselves are poles apart, and many of the challenges we faced entering the profession were the same: juggling full-time work, part time study, and family commitmemts, taking a pay cut, and loss of social life. But over a short period of time we both transitioned to our new profession successfully. so what make our successful transition possible?

Research productivity levels of Chinese TEFL academics

Since China’s Economic Reform and its Open Door Policy, China has entered a new era of education (Adamson, 2002; Hu, 2005a). English has gained status as a language for international relations (Graddol, 1997) and international trade (Qu, 2007). Hence, in 2001, China’s Ministry of Education (MOE) required universities to offer 5-10% of their course units in English, particularly in the fields of information technology, biotechnology, finance and law (Jen, 2001; MOE, 2001). However, “the upgrading of national English proficiency, then, is predicted largely on the professional competence of the teaching force” (Hu, 2005b, p. 655). For TEFL academics, one component of this competence is the capacity to conduct research (Day, 1991; Shu, 2002). Indeed, research productivity has become essential for university success, and academics’ employment and promotional prospects. This study aims to investigate 182 Chinese TEFL academics’ research outputs across three Chinese higher education institutions through the research question: What are the research productivity levels of Chinese TEFL academics? A survey instrument was devised to gather TEFL academics’ calculations of research productivity and, in particular, the quality and quantity of research outputs over a five-year period (2004-2008). Descriptive statistics through SPSS were used to analyse data across research output fields (e.g., journal articles, conference papers). Academic status varied (n=182; teaching assistants 23.6%, lecturers 47.3%, associate professors 22.5%, and professors 6.6%) as did years of teaching (1-5 years 27.4%, 6-10 years 24.7%, 11-15 18.1%, 16-20 years 13.7%, > 21 years 15.9%). Results (n=182, male=27%, females=73%) indicated 18% had not produced any research in the five-year period. Indeed, more than 70% had produced no research in all categories except non-core journal articles and provincial projects. An overwhelming majority of TEFL academics had zero productivity in 10 of the 12 categories. Nevertheless, there were highly-productive TEFL academics, who had produced five or more pieces of research across the 12 categories. In addition, there was not much difference between sole and co-authored research outputs, except non-core journal articles where sole authored work was 20% higher than co-authored work. China’s desire for international competitiveness in education will require measures that facilitate higher levels of research productivity. These measures must include professional development, support and mentoring programs, and employment of personnel who can guide these processes. Research performance is an outcome, hence there is a need to understand Chinese TEFL academics’ perceptions about research, and experiences that may hinder and facilitate higher research productivity.

Biomechanical force displacement analysis of strength of fixation of tracker holding devices to bone in computer aided joint replacement

Computer aided joint replacement surgery has become very popular during recent years and is being done in increasing numbers all over the world. The accuracy of the system depends to a major extent, on accurate registration and immobility of the tracker attachment devices to the bone. This study was designed to asses the forces needed to displace the tracker attachment devices in the bone simulators. Bone simulators were used to maintain the uniformity of the bone structure during the study. The fixation devices tested were 3mm diameter self drilling, self tapping threaded pin, 4mm diameter self tapping cortical threaded pin, 5mm diameter self tapping cancellous threaded pin and a triplanar fixation device ‘ortholock’ used with three 3mm pins. All the devices were tested for pull out, translational and rotational forces in unicortical and bicortical fixation modes. Also tested was the normal bang strength and forces generated by leaning on the devices. The forces required to produce translation increased with the increasing diameter of the pins. These were 105N, 185N, and 225N for the unicortical fixations and 130N, 200N, 225N for the bicortical fixations for 3mm, 4mm and 5mm diameter pins respectively. The forces required to pull out the pins were 1475N, 1650N, 2050N for the unicortical, 1020N, 3044N and 3042N for the bicortical fixated 3mm, 4mm and 5mm diameter pins. The ortholock translational and pull out strength was tested to 900N and 920N respectively and still it did not fail. Rotatory forces required to displace the tracker on pins was to the magnitude of 30N before failure. The ortholock device had rotational forces applied up to 135N and still did not fail. The manual leaning forces and the sudden bang forces generated were of the magnitude of 210N and 150N respectively. The strength of the fixation pins increases with increasing diameter from three to five mm for the translational forces. There is no significant difference in pull out forces of four mm and five mm diameter pins though it is more that the three mm diameter pins. This is because of the failure of material at that stage rather than the fixation device. The rotatory forces required to displace the tracker are very small and much less that that can be produced by the surgeon or assistants in single pins. Although the ortholock device was tested to 135N in rotation without failing, one has to be very careful not to put any forces during the operation on the tracker devices to ensure the accuracy of the procedure.

(-)-CGP12177 increases contractile force through beta1l-adrenoceptors but not through beta3-adrenoceptors in human right atrial myocardium

(-)-CGP12177 is a non-conventional partial agonist that causes modest and transient increases of contractile force in human atrial trabeculae (Kaumann and Molenaar, 2008). These effects are markedly increased and maintained by inhibition of phosphodiesterase PDE3. As verified with recombinant receptors, the cardiostimulant effect of (-)-CGP12177 is mediated through a site at the beta1-adrenoceptor with lower affinity (beta1LAR) compared to the site through which (-)-CGP12177 antagonizes the effects of catecholamines (beta1HAR). However, in a recent report it was proposed that the positive inotropic effects of CGP12177 are mediated through beta3-adrenoceptors (Skeberdis et al 2008). We therefore investigated whether the effects of (-)-CGP12177 on human atrial trabeculae are antagonized by the beta3-adrenoceptor-selective antagonist L-748,337 (1 microM). (-)-CGP12177 (200 nM) caused a stable increase in force which was significantly reduced by the addition of (-)-bupranolol (1 microM), P = 0.002, (basal 4.45 ± 0.78 mN, IBMX (PDE inhibitor) 5.47 ± 1.01 mN, (-)-CGP12177 9.34 ± 1.33 mN, (-)-bupranolol 5.79 ± 1.08 mN, n = 6) but not affected by the addition of L-748,337 (1 microM), P = 0.12, (basal 4.48 ± 1.32 mN, IBMX 7.15 ± 2.28 mN, (-)-CGP12177 12.51 ± 3.71 mN, L-748,337 10.90 ± 3.49 mN, n = 6). Cumulative concentration-effect curves for (-)-CGP12177 were not shifted to the right by L-748,337 (1 microM). The –logEC50M values of (-)-CGP12177 in the absence and presence of L-748,337 were 7.21±0.09 and 7.41±0.13, respectively (data from 25 trabeculae from 8 patients, P=0.2) The positive inotropic effects of (-)-CGP12177 (IBMX present) were not antagonized by L-748,337 but were blunted by (-)-bupranolol (1 microM). The results rule out an involvement of beta3-adrenoceptors in the positive inotropic effects (-)-CGP12177 in human right atrial myocardium and are consistent with mediation through beta1LAR. Kaumann A and Molenaar P (2008) Pharmacol Ther 118, 303-336 Skeberdis VA et al (2008) J Clin Invest, 118, 3219-3227

Microphone array shape calibration in diffuse noise fields

This correspondence presents a microphone array shape calibration procedure for diffuse noise environments. The procedure estimates intermicrophone distances by fitting the measured noise coherence with its theoretical model and then estimates the array geometry using classical multidimensional scaling. The technique is validated on noise recordings from two office environments.