Thinking about the Future

Brian Gilbert, associate professor of chemistry, has been influential in the education of Kevin Romero, class of 2015

Theoretical Studies of Several Small-Ring Precursors to (+)-JQ1

We present the results of DFT(B3LYP) calculations on several precursors to (+)-JQ1 using an accurate basis set, including a report of conformational analysis, thermochemistry, optimized geometries and electrostatic potentials, and calculated IR and Raman spectra. Species include (I)1H-1,4-diazepin-2(3H)-imine, (II) 9H-[1,2,4]triazolo[4,3-a][1,4]diazepine, (III) 6H-thieno[3,2-f][1,2,4]triazolo[4,3a][1,4]diazepine, and (IV) 4-(4-chlorophenyl)-6H-thieno[3,2f][1,2,4]triazolo[4,3-a][1,4]diazepine. Studies are also reported on monobrominated (II)-(IV) substituted at the chiral center of the seven member ring, including a comparison of the energetics of equatorial versus axial bromination of the parent precursor. Implications with regard to the larger structure of (+)-JQ1 are discussed

Theoretical Study of the Pseudomonic and Monic Acids

The drug Mupirocin has shown positive effects against both Gram-negative and Gram-positive bacteria with varying levels of success. It has been shown to be effective against Methicillin-Resistant Staphylococcus Aureas (MRSA) as a topical treatment in high concentrations. Mupirocin is comprised of pseudomonic acids. The monic acids are structurally similar to the pseudomonic acids and thus function as a good model to better understand the chemical characteristics of the drug. This work presents results of DFT (B3LYP) calculations with an accurate basis set on monic acid A and related species with focus on internal rotation barriers, optimal geometries, IR and Raman spectra, and electrostatic potentials to identify the differences between the monic and pseudomonic acids with an eye towards potential antibacterial treatments

Lessons Learned From Using An Ill-Conceived Nonmonetary, Prepaid Incentive In A Self-Administered Survey Of College Students

An experiment was conducted to determine how effective a prepaid, nonmonetary incentive would be at inducing college students to participate in a self-administered survey. The experiment was conducted on two college campuses in Los Angeles County.  As students exited their campus library, an interviewer approached them for an interview.  Half of those approached were offered a prepaid, nonmonetary incentive; the other half were not. Contrary to expectations, the prepaid, nonmonetary incentive dampened the response rate to the survey. Explanations are offered as to why the incentive was counterproductive

Desarrollo e implementación de un perfilómetro óptico por triangulación láser

Profilometers are instruments commonly used in surface metrology tasks. These instruments play a key role in the industry, such as in manufacturing and quality assurance. However, conventional profilometry techniques require direct contact with the object. In this work, we developed a practical and low-cost optical profilometer for contactless profilometry. The proposed profilometer is based on a laser triangulation system. A laser spot is projected onto the surface of an object, which is captured by a camera. The images are processed to detect the laser spot's location and obtain the object's surface height through calibration. We designed and built the translation stage to process the object's surface. Finally, encouraging results show that the profilometer provides high accuracy with fast acquisition. © 2020 IEEE

Is contact with birth parents beneficial to children in non-kinship foster care? A scoping review of the evidence

Many children in non-kinship foster care maintain contact with their birth parents, although debate continues about whether or not, or under what circumstances, it is beneficial to the child. In this scoping review we analyze the findings of studies conducted over the past two decades that have specifically examined face-to-face contact with birth parents for children in non-kinship foster care, our aim being to determine more clearly when it may contribute positively to the child’s well-being. The review was conducted in accordance with PRISMA-ScR guidelines and involved a search of nine electronic databases. A total of 21 studies met the criteria for inclu- sion in the review, namely primary studies analyzing one or more aspects of these contact visits, written in English or Spanish, and published during the period 1997–2022. In analyzing these studies we grouped their findings according to four broad areas of interest: characteristics of contact visits, appraisal of visits by families and professionals, relationship between contact and fostering outcomes, and impact of contact on children. The four main conclusions we draw from the review are: a) surprisingly few studies have specifically examined the effects of face-to-face contact with birth parents in non-kinship foster care; b) the findings to date are neither conclusive nor generalizable, although they are not generally encouraging; c) under the right circumstances (e.g., adequate supervision, conducted in a context of emotional security for the child), contact can contribute to the child’s well-being and increase the likelihood of family reunification; and d) more robust research is needed to guide the development of interventions that can improve parent–child relationships and the quality of contact visitsAndalusian Plan for Research, Development and Innovation (PAIDI) Research Group SEJ-466. Funding for open access charge: Universidad de M ́alaga / CBU

Interactivity in the Generation of Test Cases with Evolutionary Computation

Test generation is a costly but necessary testing activity to increase the quality of software projects. Automated testing tools based on evolutionary computation principles constitute an appealing modern approach to support testing tasks. However, these tools still find difficulties to detect certain types of plausible faults in real-world projects. Besides, recent studies have shown that, in general, automatically-generated tests do not resemble those manually written and, consequently, testers are reluctant to adopt them. We observe two key issues, namely the opacity of the process and the lack of cooperation with the tester, currently hampering the acceptance of automated results. Based on these findings, we explore in this paper how the interaction between current tools and expert testers would help address the test case generation problem. More specifically, we identify a number of interaction opportunities related to the object-oriented test case design driven to boost their readability and detection power. Using EvoSuite as base implementation, we present a proof of concept focused on the possibility to integrate readability assessment of the most promising test suites into a genetic algorithm.Work partially funded by the European Commission (ERDF), the Spanish Ministry of Science, Innovation and Universities [RTI2018-093608-BC33 and RED2018-102472-T], the University of Cordoba (Plan Propio - mod. 2.4), and the University of Malag

Electrochemical Dimerization of Phenylpropenoids and the Surprising Antioxidant Activity of the Resultant Quinone Methide Dimers

A simple method for the dimerization of phenylpropenoid derivatives is reported. It leverages electrochemical oxidation of pâ unsaturated phenols to access the dimeric materials in a biomimetic fashion. The mild nature of the transformation provides excellent functional group tolerance, resulting in a unified approach for the synthesis of a range of natural products and related analogues with excellent regiocontrol. The operational simplicity of the method allows for greater efficiency in the synthesis of complex natural products. Interestingly, the quinone methide dimer intermediates are potent radicalâ trapping antioxidants; more so than the phenols from which they are derivedâ or transformed toâ despite the fact that they do not possess a labile Hâ atom for transfer to the peroxyl radicals that propagate autoxidation.Chinonmethidâ Dimere wurden durch milde anodische Oxidation vermittelt durch eine preiswerte und leicht verfügbare Aminbase mit exzellenter Ausbeute und Regiokontrolle hergestellt. Diese Strategie ermöglicht raschen Zugang zu Zwischenprodukten für die katalytische Synthese von Phenylpropenoidâ Oligomeren und bietet ein neues Werkzeug für die Totalsynthese dieser komplexen Moleküle.Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/146959/1/ange201810870.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/146959/2/ange201810870_am.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/146959/3/ange201810870-sup-0001-misc_information.pd

Electrochemical Dimerization of Phenylpropenoids and the Surprising Antioxidant Activity of the Resultant Quinone Methide Dimers

A simple method for the dimerization of phenylpropenoid derivatives is reported. It leverages electrochemical oxidation of pâ unsaturated phenols to access the dimeric materials in a biomimetic fashion. The mild nature of the transformation provides excellent functional group tolerance, resulting in a unified approach for the synthesis of a range of natural products and related analogues with excellent regiocontrol. The operational simplicity of the method allows for greater efficiency in the synthesis of complex natural products. Interestingly, the quinone methide dimer intermediates are potent radicalâ trapping antioxidants; more so than the phenols from which they are derivedâ or transformed toâ despite the fact that they do not possess a labile Hâ atom for transfer to the peroxyl radicals that propagate autoxidation.Quinone methide dimers are prepared via mild anodic oxidation mediated by a cheap and readily available amine base with excellent yield and regiocontrol. This strategy provides rapid access to intermediates for the synthesis of phenylpropenoid oligomers in a catalytic fashion, providing a new tool for the total synthesis of these complex molecules.Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/147117/1/anie201810870-sup-0001-misc_information.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/147117/2/anie201810870_am.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/147117/3/anie201810870.pd