Search

Bill Barrable,1 Nancy Thorogood,1 Vanessa Noonan,1,2 Jocelyn Tomkinson,1 Phalgun Joshi,1 Ken Stephenson,1 John Barclay,1 Katharina Kovacs Burns3 1Rick Hansen Institute, 2Division of Spine, Department of Orthopaedics, University of British Columbia, Vancouver, BC, 3Health Sciences Council, University of Alberta, Edmonton, AB, Canada Abstract: To improve health care outcomes with cost-effective treatments and prevention initiatives, basic health research must be translated into clinical application and studied during implementation, a process commonly referred to as translational research. It is estimated that only 14% of health-related scientific discoveries enter into medical practice and that it takes an average of 17 years for them to do so. The transition from basic research to clinical knowledge and from clinical knowledge to practice or implementation is so fraught with obstacles that these transitions are often referred to as “valleys of death”. The Rick Hansen Institute has developed a unique praxis model for translational research in the field of spinal cord injury (SCI). The praxis model involves three components. The first is a coordinated program strategy of cure, care, consumer engagement, and commercialization. The second is a knowledge cycle that consists of four phases, ie, environmental scanning, knowledge generation and synthesis, knowledge validation, and implementation. The third is the provision of relevant resources and infrastructure to overcome obstacles in the “valleys of death”, ie, funding, clinical research operations, informatics, clinical research and best practice implementation, consumer engagement, collaborative networks, and strategic partnerships. This model, which is to be independently evaluated in 2018 to determine its strengths and limitations, has been used to advance treatments for pressure ulcers in SCI. The Rick Hansen Institute has developed an innovative solution to move knowledge into action by bridging the “valleys of death” in the research continuum, with the intention of improving health outcomes for people with SCI and decreasing the financial impact on the health care system. This model may be generalizable to other health conditions and the lessons learned in developing the praxis model may assist other organizations dealing with similar translational research challenges. Keywords: spinal cord injuries, clinical outcomes, translational research, implementation, knowledge mobilization, praxis model

A vibrational analysis of the inelastic neutron scattering spectrum (INS) of pyrimidine as performed in conjunction with quantum mechanical computations at the RHF, MP2 and B3LYP levels using 6-31G* basis set in all the cases was conducted. The INS spectrum was first computed from the atomic displacement matrix to determine which level of theory provides the best agreement between observed and computed INS intensities. In a second approach, force constants from a computation of the MP2/6-31G* level were converted to a symmetrized set and alll the diagonal and some off-diagonal force constants were fitted.

The integrated application of experimentation, inelastic neutron scattering and the computational molecular mechanics (MM3) model were used to evaluate the 2:1 inclusion complex of calixarenes. Results show different spectral signatures between the 2:1 inclusion complex of p-tert-butylcalix[4]arene and p-xylene and the hypothetical 1:1 complex. The variation is attributed to the intense band identified only with p-xylene.

The lattice dynamics and molecular vibrations of benzene and deuterated benzene crystals are calculated from force constants derived from density-functional theory (DFT) calculations and compared with measured inelastic neutron-scattering spectra. A very small change (0.5%) in lattice parameter is required to obtain real lattice-mode frequencies across the Brillouin zone. There is a strong coupling between wagging and breathing modes away from the zone center. This coupling and sensitivity to cell size arises from two basic interactions. Firstly, comparatively strong interactions that hold the benzene molecules together in layers. These include an intermolecular interaction in which H atoms of one molecule link to the center of the aromatic ring of a neighboring molecule. The layers are held to each other by weaker interactions, which also have components that hold molecules together within a layer. Small changes in the lattice parameters change this second type of interaction and account for the changes to the lattice dynamics. The calculations also reveal a small auxetic effect in that elongation of the crystal along the b axis leads to an increase in internal pressure in the ac plane, that is, elongation in the b direction induces expansion in the a and c directions. [ABSTRACT FROM AUTHOR]