Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen

We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We develop a new method to account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional theory. To study band-gap closure and find the metallization pressure, we perform accurate quasi-particle many-body calculations using the $GW$ method. In the static approximation, our DMC simulations indicate a transition from the insulating Cmca-12 structure to the metallic Cmca structure at around 375 GPa. The $GW$ band gap of Cmca-12 closes at roughly the same pressure. In the dynamic DMC phase diagram, which includes the effects of zero-point energy, the Cmca-12 structure remains stable up to 430 GPa, well above the pressure at which the $GW$ band gap closes. Our results predict that the semimetallic state observed experimentally at around 360 GPa [Phys. Rev. Lett. {\bf 108}, 146402 (2012)] may correspond to the Cmca-12 structure near the pressure at which the band gap closes. The dynamic DMC phase diagram indicates that the hexagonal close packed $P6_3/m$ structure, which has the largest band gap of the insulating structures considered, is stable up to 220 GPa. This is consistent with recent X-ray data taken at pressures up to 183 GPa [Phys. Rev. B {\bf 82}, 060101(R) (2010)], which also reported a hexagonal close packed arrangement of hydrogen molecules

Optimizing the Pedagogical Efficacy of Moodle

Course Management Systems (CMS) such as Moodle, D2L, and Blackboard are often used as auxiliary resources for both traditional and online courses. As CSB/SJU faculty, many of us are developing and using creative CMS resources with the goal of positive pedagogical impact. How is the effectiveness of these resources assessed? Which resources are found most useful by students? How can faculty maximize the pedagogical value of CMS? This Thursday Forum presentation shows participants the results of a study directed toward answering these questions. During three introductory financial accounting courses conducted in 2009, 2010, and 2011, Camtasia videos, assignment solutions, notes, slides, WebEx recordings, homework discussion forums, and other Moodle resources were available to students. Analyses were performed to determine whether student Moodle use correlated with student performance. A pre- and post-course exam was administered to assess student learning as related to Moodle use. In addition, a student survey was conducted to gather evidence about which resources were deemed most useful by students and to compare student perceptions of usefulness with actual use. The forum presentation also shows how to track student use of Moodle resources via the direct and indirect assessment methods used in the study. Examples of student preferred resources are also shown

Spores of Clostridium engineered for clinical efficacy and safety cause regression and cure of tumors in vivo.

Spores of some species of the strictly anaerobic bacteria Clostridium naturally target and partially lyse the hypoxic cores of tumors, which tend to be refractory to conventional therapies. The anti-tumor effect can be augmented by engineering strains to convert a non-toxic prodrug into a cytotoxic drug specifically at the tumor site by expressing a prodrug-converting enzyme (PCE). Safe doses of the favored prodrug CB1954 lead to peak concentrations of 6.3 μM in patient sera, but at these concentration(s) known nitroreductase (NTR) PCEs for this prodrug show low activity. Furthermore, efficacious and safe Clostridium strains that stably express a PCE have not been reported. Here we identify a novel nitroreductase from Neisseria meningitidis, NmeNTR, which is able to activate CB1954 at clinically-achievable serum concentrations. An NmeNTR expression cassette, which does not contain an antibiotic resistance marker, was stably localized to the chromosome of Clostridium sporogenes using a new integration method, and the strain was disabled for safety and containment by making it a uracil auxotroph. The efficacy of Clostridium-Directed Enzyme Prodrug Therapy (CDEPT) using this system was demonstrated in a mouse xenograft model of human colon carcinoma. Substantial tumor suppression was achieved, and several animals were cured. These encouraging data suggest that the novel enzyme and strain engineering approach represent a promising platform for the clinical development of CDEPT

Minimally invasive management of vital teeth requiring root canal therapy

The present study aimed to investigate the possible use of a non-instrumentation technique including blue light irradiation for root canal cleaning. Extracted human single rooted teeth were selected. Nine different groups included distilled water, NaOCl, intra-canal heated NaOCl, and NaOCl + EDTA irrigation after either instrumentation or non-instrumentation, and a laser application group following non-instrumentation technique. The chemical assessment of the root canal dentine was evaluated using EDS and FT-IR. Surface microstructural analyses were performed by using SEM. The antimicrobial efficacy of different preparation techniques was evaluated using microbial tests. Laser application didn’t change the Ca/P, carbonate/phosphate and amide I/phosphate ratios of the root canal dentin the root canal dentin preserved its original form after light application. The instrumentation decreased the carbonate/phosphate and amide I/phosphate ratios of the root canal dentin regardless of the irrigation solution or technique (p < 0.05). According to the microbiological tests, the light application could not provide antibacterial efficacy as much as NaOCl irrigation. The NaOCl irrigation both in the non-instrumentation and instrumentation groups significantly reduced the number of bacteria (p < 0,05). Minimally invasive root canal preparation techniques where the root canal is not instrumented and is disinfected by laser irradiation followed by obturation with a hydraulic cement sealer may be an attractive treatment option for management of vital teeth needing root canal therapy and does not have any detrimental effects on the chemical structure of dentin