gebhart/patrepeval huggingface dataset:
Electronic structure and assignment of the ultraviolet photoelectron spectra of 6-methyl-2-oxo-pyridine complexes of dichromium(II) and dimolybdenum(II) (1980)

The assignment of the photoelectron (p.e.) spectrum of 6-methyl-2-hydroxypyridine H{MHP} has been improved by carrying out an ab initio molecular orbital calculation for the enol form of 2-hydroxypyridine. This, together with p.e. spectral data for Mo2(MHP)2(O2CMe)2 and He(I) and He(II) spectral data for Cr2(MHP)4 and Mo2(MHP)4, has proved valuable in the assignment of the p.e. spectra of these latter complexes. Clear evidence is obtained for a stronger metal–metal interaction in M2(MHP)4(M = Cr or Mo) complexes, as compared with the corresponding M2(O2CMe)4 complexes.
Effect of the density of collision cascades on implantation damage in GaN (2001)

Damage accumulation in wurtzite GaN films bombarded with 0.5 MeV Bi1 and 1 MeV Bi2 ions (the so-called molecular effect) is studied by Rutherford backscattering/channeling spectrometry. Results show that an increase in the density of collision cascades dramatically enhances the level of implantation-produced lattice disorder in GaN. This effect is attributed to (i) an increase in the defect clustering efficiency with increasing density of ion-beam-generated point defects and/or (ii) to collective nonlinear energy spike processes. Such a strong influence of the density of collision cascades is important to take into account for a correct estimation of implantation-produced lattice disorder in GaN.
TURFGATION: A computer simulated water management game for turf (1985)

ABSTRACT TURFGATION is a computer‐simulated water management game for turf that is adapted for use on personal computers. TURFGATION was developed to aid turfgrass students in understanding the factors influencing water management such as rooting depth, available water holding capacity of the soil, grass species, evapotranspiration, and rainfall. Understanding how these factors interact and how irrigation practices influence water balance are the goals of the game. Increasing rooting depth increased the available moisture present in the soil profile. Kentucky bluegrass ( Poa pratensis L.) required 10% less water than annual bluegrass ( Poa annua L.), perennial ryegrass ( Lolium perenne L.) and creeping bentgrass ( Agrostis palustris Huds.). In TURFGATION, the soil texture effects on available soil moisture were significant. For example, a sandy soil, on the average needed three times more frequent irrigation than a silt loam soil.
ChemInform Abstract: Reactions of Six‐Membered Heterocyclic β‐Enaminonitriles with Electrophilic Reagents. (1992)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Failure of phospholipid hydroperoxide glutathione peroxidase expression in oligoasthenozoospermia and mutations in the PHGPx gene (2006)

Phospholipid hydroperoxide glutathione peroxidase (PHGPx) is a selenoprotein belonging to the family of glutathione peroxidases. PHGPx has long been considered a major antioxidant that, in cooperation with vitamin E, protects biomembranes. To determine the expression pattern of PHGPx mRNA in human, quantitative RT-polymerase chain reaction (PCR) analyses using RNA from different embryonal and adult tissues were performed. A predominant expression was found in testes. In spermatozoa, PHGPx was found to be localized in the mid-piece of spermatozoa. We studied the relationship between spermatozoa PHGPx expression, mutations in PHGPx gene and human oligoasthenozoospermia, a defect in which both the number and the motility of spermatozoa are significantly below normal. Spermatozoa specimens from 45 infertile males were analysed for fertility-related parameters according to World Health Organisation and were classified as suffering from oligoasthenozoospermia. Two patients (4.44%) showed no expression of PHGPx and in nine patients (20.00%), a reduced expression of the enzyme was observed. DNA sequences of various regions of the PHGPx gene (coding, 5'flanking region and intron 1) from these patients and 58 fertile volunteers were analysed for mutations by PCR amplification and direct sequencing. Sequence data revealed no cause/effect relationship for any of the variants. From these data it can be concluded that oligoasthenozoospermia is associated with a decrease in the level of expression of PHGPx in the spermatozoa of some infertile men (24.44%), but is not linked to mutations in PHGPx gene.
Identifying men at greatest risk of weight gain from androgen deprivation therapy. (2014)

80 Background: Androgen deprivation therapy (ADT) is a mainstay of prostate cancer therapy. Weight gain is among the adverse metabolic changes associated with ADT, and may contribute to cardiovascular comorbidity. A better understanding of the risk factors for weight gain on ADT is important for optimal management of ADT-associated morbidity. Methods: A retrospective review assessed weight change among 118 men with nonmetastatic prostate cancer treated with ADT. The primary endpoint was weight change at one year from ADT initiation, with the secondary aim to stratify risk of weight gain by baseline patient characteristics. Statistical analyses were performed using two-tailed t-tests and linear regression. Results: Men in our cohort exhibited a significant increase in weight (p=0.0005) in the one year following ADT initiation. Three risk factors for weight gain on ADT were identified: younger than age 65 (5.98 pounds gained, p=0.001 vs. 1.63 pounds, p= 0.09 for age 65+), body mass index (BMI) less than 30 (4.36 pounds gained, p=0.00002 vs. 0.22 pounds, p=0.87 for BMI 30+), and non-diabetic status (3.43 pounds gained, p=0.0003 vs. 0.57 pounds, p=0.74 for diabetics). An aggregate risk scoring system was contrived to allow for weight change prediction by total number of risk factors present: scores of 0, 1, 2, and 3 risk factors corresponded to weight changes of -2.42 (p=0.43), +0.9 (p=0.56), +2.9 (p=0.01) and +8.3 pounds (p= 0.0001) respectively. Weight gain increased significantly with increasing risk score (p-trend= 0.0005), decreasing baseline age (p-trend= 0.004) and decreasing baseline BMI (p-trend= 0.01). Conclusions: Younger than age 65, BMI less than 30, and non-diabetic status were each significantly associated with weight gain one year after starting ADT. Increasing weight gain was strongly associated with increasing number of baseline risk factors. Although metabolic consequences were previously considered most significant for patients with preexisting comorbidity, these data suggest younger, slimmer, and non-diabetic patients may be at higher risk for gaining weight on ADT. As these three categories of men generally have higher endogenous testosterone (T) levels prior to ADT compared to older, obese, and diabetic men, the magnitude of T decline following ADT might explain these findings.
Tumor-infiltrating B cells signal functional humoral immune responses in breast cancer (2019)

Tumor-infiltrating B-cells (TIL-B) in breast cancer (BC) have previously been associated with improved clinical outcomes; however, their role(s) in tumor immunity is not currently well known. This study confirms and extends the correlation between higher TIL-B densities and positive outcomes through an analysis of HER2-positive and triple-negative BC patients from the BIG 02-98 clinical trial (10yr mean follow-up). Fresh tissue analyses identify an increase in TIL-B density in untreated primary BC compared to normal breast tissues, which is associated with global, CD4+ and CD8+ TIL, higher tumor grades, higher proliferation and hormone receptor negativity. All B-cell differentiation stages are detectable but significant increases in memory TIL-B are consistently present. BC with higher infiltrates are specifically characterized by germinal center TIL-B, which in turn are correlated with TFH TIL and antibody-secreting TIL-B principally located in tertiary lymphoid structures. Some TIL-B also interact directly with tumor cells. Functional analyses reveal TIL-B are responsive to BCR stimulation ex vivo, express activation markers and produce cytokines and immunoglobulins despite reduced expression of the antigen-presenting molecules HLA-DR and CD40. Overall, these data support the concept that ongoing humoral immune responses are generated by TIL-B and help to generate effective anti-tumor immunity at the tumor site.
Peptide inhibitors of the essential cell division protein FtsA (2005)

The revolutionary era of antibiotics has been overwhelmed by the evolutionary capacity of microorganisms such as Pseudomonas aeruginosa to develop resistance to all classes of antibiotics. In the perspective of identifying new antimicrobials using novel strategies, we targeted the essential and highly conserved FtsA protein from the bacterial cell division machinery of P.aeruginosa. In a series of experiments we cloned, overproduced and purified the FtsA and FtsZ proteins. Expression of FtsA into Escherichia coli cells led to its accumulation in inclusion bodies. We developed a protocol permitting the purification and refolding of enzymatically active FtsA hydrolysing ATP. The purified enzyme was used to screen for peptide inhibitors of ATPase activity using phage display. Selective biopanning assays were done and phages were eluted using ATP, a non-hydrolysable ATP analogue and the protein FtsZ known to interact with FtsA in the divisome during the process of bacterial cell division. We identified two consensus peptide sequences interacting with FtsA and a competitive ELISA was used to identify peptides having high affinity for the target protein. Five of the six peptides synthesized showed specific inhibition of ATPase activity of FtsA with IC50 values between 0.7 and 35 mM. Discovery of peptides inhibiting the essential cell division machinery in bacteria is the first step for the future development of antimicrobial agents via peptidomimetism.
Thermally-Induced Microstructural Changes in a Three-Way Automotive Catalyst (1997)

&lt;div class="htmlview paragraph"&gt;The use of advanced electron microscopy techniques to characterize both the bulk and near-atomic level microstructural evolution of catalyst materials during different dynamometer/vehicle aging cycles is an integral part of understanding catalyst deactivation. The study described here was undertaken to evaluate thermally-induced microstructural changes which caused the progressive loss of catalyst performance in a three-way automotive catalyst. Several different catalyst processing variables, for example changing the washcoat ceria content, were also evaluated as a function of aging cycle and thermal history. A number of thermally-induced microstructural changes were identified using high resolution electron microscopy techniques that contributed to the deactivation of the catalyst, including sintering of all washcoat constituents, γ-alumina transforming to α-, β-, and δ-alumina, precious metal redistribution, and constituent encapsulation. The data accumulated in this study have been used to correlate microstructural evolution with thermal history and catalyst performance during various aging cycles and to subsequently evaluate different washcoat formulations for increased thermal stability.&lt;/div&gt;
A Core Outcome Set for Pediatric Critical Care. (2020)

ObjectivesMore children are surviving critical illness but are at risk of residual or new health conditions. An evidence-informed and stakeholder-recommended core outcome set is lacking for pediatric critical care outcomes. Our objective was to create a multinational, multistakeholder-recommended pediatric critical care core outcome set for inclusion in clinical and research programs.DesignA two-round modified Delphi electronic survey was conducted with 333 invited research, clinical, and family/advocate stakeholders. Stakeholders completing the first round were invited to participate in the second. Outcomes scoring greater than 69% "critical" and less than 15% "not important" advanced to round 2 with write-in outcomes considered. The Steering Committee held a virtual consensus conference to determine the final components.SettingMultinational survey.PatientsStakeholder participants from six continents representing clinicians, researchers, and family/advocates.Measurements and main resultsOverall response rates were 75% and 82% for each round. Participants voted on seven Global Domains and 45 Specific Outcomes in round 1, and six Global Domains and 30 Specific Outcomes in round 2. Using overall (three stakeholder groups combined) results, consensus was defined as outcomes scoring greater than 90% "critical" and less than 15% "not important" and were included in the final PICU core outcome set: four Global Domains (Cognitive, Emotional, Physical, and Overall Health) and four Specific Outcomes (Child Health-Related Quality of Life, Pain, Survival, and Communication). Families (n = 21) suggested additional critically important outcomes that did not meet consensus, which were included in the PICU core outcome set-extended.ConclusionsThe PICU core outcome set and PICU core outcome set-extended are multistakeholder-recommended resources for clinical and research programs that seek to improve outcomes for children with critical illness and their families.
Aberrant regeneration of corneal nerves after laser in situ keratomileusis (2003)

We report a case of aberrant regeneration of corneal nerves along the corneal flap interface after myopic laser in situ keratomileusis (LASIK) using confocal microscopy in vivo. The aberrant stromal nerves persisted at the last follow-up, 2 years post LASIK. The short-term clinical outcome was excellent. The long-term clinical effects are unknown.
Approaches to creating and controlling motion in MRI (2011)

Magnetic Resonance Imaging (MRI) can provide three dimensional (3D) imaging with excellent resolution and sensitivity making it ideal for guiding and monitoring interventions. The development of MRI-compatible interventional devices is complicated by factors including: the high magnetic field strength, the requirement that such devices should not degrade image quality, and the confined physical space of the scanner bore. Numerous MRI guided actuated devices have been developed or are currently being developed utilizing piezoelectric actuators as their primary means of mechanical energy generation to enable better interventional procedure performance. While piezoelectric actuators are highly desirable for MRI guided actuation for their precision, high holding force, and non-magnetic operation they are often found to cause image degradation on a large enough to scale to render live imaging unusable. This paper describes a newly developed piezoelectric actuator driver and control system designed to drive a variety of both harmonic and non-harmonic motors that has been demonstrated to be capable of operating both harmonic and non-harmonic piezoelectric actuators with less than 5% SNR loss under closed loop control. The proposed system device allows for a single controller to control any supported actuator and feedback sensor without any physical hardware changes.
EnterotoxigenicEscherichia coliMultilocus Sequence Types in Guatemala and Mexico (2009)

The genetic backgrounds of 24 enterotoxigenic Escherichia coli (ETEC) strains from Mexico and Guatemala expressing heat-stable toxin (ST) and coli surface antigen 6 (CS6) were analyzed. US travelers to these countries and resident children in Guatemala were infected by ETEC strains of sequence type 398, expressing STp and carrying genetically identical CS6 sequences.
Stability of Ciprofloxacin and Vancomycin Hydrochloride in AutoDose Infusion System Bags (2001)

The objective of this study was to evaluate the physical and chemical stability of ciprofloxacin 400 mg/100 mL and vancomycin as the hydrochloride 1 g/100 mL each admixed in 0.9% sodium chloride injection packaged in AutoDose Infusion System bags. Triplicate test samples were prepared by admixing the necessary amount of each antibiotic with a portion of 0.9% sodium chloride injection and bringing the admixture of each drug to a final volume of 100 mL with additional 0.9% sodium chloride injection. The test solutions were packaged in ethylene vinyl acetate (EVA) plastic containers (AutoDose dags) designed for use in the AutoDose Infusion System. Samples were protected from light and evaluated at appropriate intervals for up to 7 days at 23°C and up to 30 days at 4°C. Physical stability was assessed using a multistep evaluation procedure that included turbidimetric and particulate measurement as well as visual inspection. Chemical stability was assessed using stability-indicating HPLC analytical techniques based on the determination of drug concentrations initially and at appropriate intervals over the study periods. The admixtures were clear and colorless when viewed in normal fluorescent room light and with a Tyndall beam. Measured turbidity and particulate content were low and exhibited little change. HPLC analysis found that both ciprofloxacin and vancomycin hydrochloride remained stable for 30 days at 4°C and 7 days at 23°C. Both ciprofloxacin and vancomycin hydrochloride exhibited physical and chemical stability consistent with previous studies on these drugs. The AutoDose Infusion System bags were not found to affect adversely the physical and chemical stability of these antibiotics.
Making crystals with a purpose (2017)

Since its inception in the late 80's, crystal engineering (CE), although intimately connected with crystallography, has represented an appealing alternative to the traditional work of experimental crystallographers. The prospect of exploiting the knowledge on intermolecular bonding in the bottom-up construction of crystals had led many structural chemists to abandon the (often frustrating) ancillary role of service crystallography to start making their own crystalline materials. At the same time, many synthetic chemists have found in CE new inspiration and new ideas for their synthetic skill and have moved from the preparation of molecules to that of new building blocks for supramolecular assemblies of higher complexity. There are several reasons for this (r)evolution: the success of supramolecular chemistry and the consequent shift of paradigm from molecule to molecular assembly, the need for new utilitarian objectives to research across the traditional subdivisions of chemistry, the extraordinary progress in computing and diffraction instrumentations, the need to increase control on crystal form selection (stable and metastable polymorphs, solvates etc.) and the consequences on biologically relevant solid state properties, etc. The net result has been not only a broadening of the field of solid state chemistry as a whole thanks to increased overlaps with materials chemistry, nanotechnology, and medicine, but also a new impulse, in a synergistic way, to crystallography, both in experimental methods and in computational modelling (structure from powder data, surface diffractometry, crystal structure prediction, etc.). In this talk, some of these concepts will be illustrated from examples coming from our recent work at the University of Bologna. The bottom-up preparation of hybrid organic-organometallic crystals, mixed crystals, pharmaceutical and ionic cocrystals and photoreactive materials across the borders of organic, organometallic and metalorganic chemistry will be recounted with a focus on the relationship between size, shape, charge and functional group distribution over the building blocks and the structure and physico-chemical properties of the resulting crystalline materials.
Further investigations into imine-mediated formation of allylic nitro compounds (2022)

Nitro alkanes are valuable starting materials for functionalisation via their corresponding anions as well as their transformation into other important groups such as ketones via the Nef reaction. Herein, we report a process development study for the construction of a series of cyclic allylic nitro compounds that features a greener solvent and a lower cost, more robust catalyst than previously reported. The process was developed to target the selective synthesis of an important fragrance intermediate, namely, α-dehydroherbac. Process scoping and optimisation involved solvent & catalyst screening along with a basic kinetic investigation to evaluate critical reaction parameters (concentration and reagents ratio). The final optimised conditions were further demonstrated via synthesis of a small collection of additional derivatives to demonstrate scope and utility.
Susceptibility of Legionella pneumophila grown extracellularly and in human monocytes to indole-3-propionic acid (1991)

Indole-3-propionic acid (IPA), a phytohormone derivative, is a potent inhibitor of growth of Legionella pneumophila cultivated extracellularly in a chemically defined hypotonic medium and intracellularly in human monocytes. The inhibitory activity turns into bactericidal activity with increasing concentrations. The susceptibility of the microorganism to IPA was more evident in "fast-growing" cultures (under conditions of vigorous shaking) than in static cultures growing under an atmosphere of 5% CO2-95% air, which resulted in a decreased growth rate. The MIC, after incubation with the drug for 48 h and as determined by counting of the CFU, was 1.58 microM for fast-growing cultures and 2.64 microM for those grown under static conditions. The MBCs were 5.28 and 26.43 microM, respectively. Tryptophan (Trp) at 150 microM prevented the inhibition caused by 2.64 microM IPA, increased the MIC about 3-fold, and increased the MBC by 10-fold. The effect of Trp was less remarkable in "slow-growing" cultures. The susceptibility of L. pneumophila proliferating in human monocytes was markedly lower than that when it was cultivated extracellularly in the chemically defined hypotonic medium. The MIC after incubation for 48 h was 5.28 microM, and a decrease in viable count was achieved with 105.70 microM. The lower susceptibility was apparently due (at least partially) to the presence of Trp (24.50 microM) in the RPMI 1640 medium that was used for the monocyte cultures. The effect of IPA was time dependent, and prolonged exposure enhanced the bactericidal activity and turned the inhibitory dose into a bactericidal dose. The present data demonstrate that IPA is a potent anti-L. pneumophila factor, although it has a markedly lower activity against bacteria growing intracellularly compared with its activity against extracellularly proliferating microorganisms.
Characterization of drug metabolites and cytotoxicity assay simultaneously using an integrated microfluidic device (2008)

An integrated microfluidic device was developed for the characterization of drug metabolites and a cytotoxicity assay simultaneously. The multi-layer device was composed of a quartz substrate with embedded separation microchannels and a perforated three-microwell array containing sol-gel bioreactors of human liver microsome (HLM), and two PDMS layers. By aligning the microwell array on the quartz substrate with cell culture chambers on the bottom PDMS layer, drug metabolism studies related to functional units, including metabolite generation, detection and incubation with cultured cells to assess metabolism induced cytotoxicity, were all integrated into the microfluidic device. To validate the feasibility of drug metabolism study on the microfluidic chip, UDP-glucuronosyltransferase (UGT) metabolism of acetaminophen (AP) and its effect on hepG2 cytotoxicity were studied first. Then metabolism based drug-drug interaction between AP and phenytoin (PH), which resulted in increased hepG2 cytotoxicity, was proved on this device. All this demonstrated that the developed microfluidic device could be a potential useful tool for drug metabolism and metabolism based drug-drug interaction research.