Path-integral virial estimator for reaction rate calculation based on the quantum instanton approximation

The quantum instanton approximation is a type of quantum transition state theory that calculates the chemical reaction rate using the reactive flux correlation function and its low order derivatives at time zero. Here we present several path-integral estimators for the latter quantities, which characterize the initial decay profile of the flux correlation function. As with the internal energy or heat capacity calculation, different estimators yield different variances (and therefore different convergence properties) in a Monte Carlo calculation. Here we obtain a virial-type estimator by using a coordinate scaling procedure rather than integration by parts, which allows more computational benefits. We also consider two different methods for treating the flux operator, i.e., local-path and global-path approaches, in which the latter achieves a smaller variance at the cost of using second-order potential derivatives. Numerical tests are performed for a one-dimensional Eckart barrier and a model proton transfer reaction in a polar solvent, which illustrates the reduced variance of the virial estimator over the corresponding thermodynamic estimator.Comment: 23 pages, 5 figures, 1 tabl

Rebuilding community connections through experiential professional development

The authors argue that the narrowing of the K-12 curriculum in the past twenty years has changed the relationship between K-12 schoolteachers and the community. Using an ecological perspective as the theoretical lens, the article describes these changes as well as an effort by an economic development organization in Indiana to help rebuild those relationships through an experiential learning professional development activity. The article also includes sample teacher developed work plans for teaching economic concepts and skills through community based experiences

Web-Based Assessment of Visual and Visuospatial Symptoms in Parkinson's Disease

Visual and visuospatial dysfunction is prevalent in Parkinson's disease (PD). To promote assessment of these often overlooked symptoms, we adapted the PD Vision Questionnaire for Internet administration. The questionnaire evaluates visual and visuospatial symptoms, impairments in activities of daily living (ADLs), and motor symptoms. PD participants of mild to moderate motor severity (n = 24) and healthy control participants (HC, n = 23) completed the questionnaire in paper and web-based formats. Reliability was assessed by comparing responses across formats. Construct validity was evaluated by reference to performance on measures of vision, visuospatial cognition, ADLs, and motor symptoms. The web-based format showed excellent reliability with respect to the paper format for both groups (all P′s < 0.001; HC completing the visual and visuospatial section only). Demonstrating the construct validity of the web-based questionnaire, self-rated ADL and visual and visuospatial functioning were significantly associated with performance on objective measures of these abilities (all P′s < 0.01). The findings indicate that web-based administration may be a reliable and valid method of assessing visual and visuospatial and ADL functioning in PD

Physiological, behavioral and subjective sadness reactivity in frontotemporal dementia subtypes.

Frontotemporal dementia (FTD), a neurodegenerative disease broadly characterized by socioemotional impairments, includes three clinical subtypes: behavioral variant FTD (bvFTD), semantic variant primary progressive aphasia (svPPA) and non-fluent variant primary progressive aphasia (nfvPPA). Emerging evidence has shown emotional reactivity impairments in bvFTD and svPPA, whereas emotional reactivity in nfvPPA is far less studied. In 105 patients with FTD (49 bvFTD, 31 svPPA and 25 nfvPPA) and 27 healthy controls, we examined three aspects of emotional reactivity (physiology, facial behavior and subjective experience) in response to a sad film. In a subset of the sample, we also examined the neural correlates of diminished aspects of reactivity using voxel-based morphometry. Results indicated that all three subtypes of FTD showed diminished physiological responding in respiration rate and diastolic blood pressure; patients with bvFTD and svPPA also showed diminished subjective experience, and no subtypes showed diminished facial behavior. Moreover, there were differences among the clinical subtypes in brain regions where smaller volumes were associated with diminished sadness reactivity. These results show that emotion impairments extend to sadness reactivity in FTD and underscore the importance of considering different aspects of sadness reactivity in multiple clinical subtypes for characterizing emotional deficits and associated neurodegeneration in FTD

Infant and Young Child Feces Management and Enabling Products for Their Hygienic Collection, Transport, and Disposal in Cambodia.

In Cambodia, children's feces are rarely disposed of in an improved sanitation facility. This study examines current practices and the role that enabling products may play in increasing hygienic management of infant and young child (IYC) feces in households with access to improved sanitation. A survey was conducted with the primary caregiver of a child under 5 years of age in 130 homes with an improved latrine in 21 villages across two provinces in Cambodia. Two focus group discussions per province were conducted after the survey to obtain caregiver feedback on new enabling products for hygienic management. Among caregivers, 63% reported child feces disposal in an improved latrine but only 36% reported doing so consistently. Besides child age, years of latrine ownership, caregiver age, consistency of adult latrine use, and presence of child feces management tools in the latrine were associated with hygienic disposal. The youngest caretakers with the newest latrines and youngest children were least likely to dispose of IYC feces hygienically, representing a key target group for interventions to improve hygienic disposal in Cambodia. Reusable diapers, child-friendly potties, and possibly latrine seats, that offer child safety, time and cost savings, and easy disposal and cleaning could potentially facilitate hygienic disposal for these ages

Using the CODEEVOLVER® directed evolution platform to create improved enzymes for molecular diagnostics

Using advanced enzyme engineering technology, Codexis has developed practical, green manufacturing processes for a range of pharmaceutical intermediates and APIs, biologic drug discovery and food ingredients. Our enzyme engineering technology has produced a diverse array of enzymes that are operationally equivalent and complementary to the “standard” catalysts in the chemists’ tool box. Parallel optimization of enzyme, enzyme formulation, and chemical process continues to push the catalyst cost contribution lower, expanding the application of custom-made enzymes into larger volume opportunities. Recently, Codexis announced that it will offer high-performance enzymes for customers using next generation sequencing (NGS) for in vitro molecular diagnostic applications. Historically, NGS workflows relied on modestly engineered enzymes. As NGS is being pushed into new, more demanding applications, such as liquid biopsy and personalized medicine samples, more capable enzymes are required. Example of engineering an enzyme with improved analytical efficiency, processivity and fidelity while also reducing bias in preparation steps for NGS using the CodeEvolver directed evolution platform will be presente