gebhart/patrepeval huggingface dataset:
Is Universal, Simple Melting Point Prediction Possible? (2011)

An investigation of the melting points of 520 organic 1:1 salts is presented with the aim of developing a universal, simple, physically well-founded prediction scheme. The general reliability and reproducibility of the recorded experimental data are discussed with respect to purity, phase behavior, disorder and thermal history of a given substance. Additionally, mistakes, systematic errors, or lack of conventions can lead to considerable differences in the experimental measurements. A rough error bar for the reproducibility of the melting points of organic salts of ±5 to ±15 °C can be assigned. With this restraint, we developed two simple, semiempirical, five- and nine-parameter schemes with easy-to-calculate quantities. With these, we could predict the melting temperature of a given organic salt in the temperature range of -25 to +300 °C with an average error of 33.5 °C and a relative error of 9.3%. All calculated quantities are assessed with the help of conventional DFT, COSMO and COSMO-RS calculations, and are currently implemented into the IL-Prop module of the upcoming version of COSMOtherm. These prediction schemes are suitable for high-throughput computational screening of substances in the context of "computer-aided synthesis". Therefore, they are valuable tools to find a compound with a suitable melting point before its first synthesis.
An end-joining repair mechanism in Escherichia coli (2010)

Bridging broken DNA ends via nonhomologous end-joining (NHEJ) contributes to the evolution and stability of eukaryote genomes. Although some bacteria possess a simplified NHEJ mechanism, the human commensal Escherichia coli is thought to rely exclusively on homology-directed mechanisms to repair DNA double-strand breaks (DSBs). We show here that laboratory and pathogenic E. coli strains possess a distinct end-joining activity that repairs DSBs and generates genome rearrangements. This mechanism, named alternative end-joining (A-EJ), does not rely on the key NHEJ proteins Ku and Ligase-D which are absent in E. coli. Differently from classical NHEJ, A-EJ is characterized by extensive end-resection largely due to RecBCD, by overwhelming usage of microhomology and extremely rare DNA synthesis. We also show that A-EJ is dependent on the essential Ligase-A and independent on Ligase-B. Importantly, mutagenic repair requires a functional Ligase-A. Although generally mutagenic, accurate A-EJ also occurs and is frequent in some pathogenic bacteria. Furthermore, we show the acquisition of an antibiotic-resistance gene via A-EJ, refuting the notion that bacteria gain exogenous sequences only by recombination-dependent mechanisms. This finding demonstrates that E. coli can integrate unrelated, nonhomologous exogenous sequences by end-joining and it provides an alternative strategy for horizontal gene transfer in the bacterial genome. Thus, A-EJ contributes to bacterial genome evolution and adaptation to environmental challenges. Interestingly, the key features of A-EJ also appear in A-NHEJ, an alternative end-joining mechanism implicated in chromosomal translocations associated with human malignancies, and we propose that this mutagenic repair might have originated in bacteria.
Resection of the Posterior Compartment of the Thigh (2006)

This chapter discusses the anatomic considerations, staging studies, techniques of biopsy and indications and contraindications to the treatment of posterior thigh sarcomas. In general, the posterior thigh (hamstring musculature) is the least common of the three compartments of the thigh for sarcomas to arise within. There is great variation in the size of tumors that occur in the posterior thigh, and variation in the location from a proximal location near the ischium to a distal location involving the popliteal space. The posterior thigh is a quiet surgical area with the most significant structure being the sciatic nerve. Almost all low-grade sarcomas can be resected safely. Most high-grade sarcomas can be resected by either a complete or partial muscle group resection. The sciatic nerve is rarely involved; even if resection is required, an amputation is not necessary. Preoperative examination must evaluate the ischium, ischiorectal space, the retrogluteal area, and the popliteal space for tumor extension. The most useful imaging studies are CAT and MRI scans. Angiography is required only if the tumor extends distally into the popliteal space. Function following posterior thigh resection is almost normal. Knee flexion is maintained by the remaining sartorius, gracilis, and gastrocnemius muscles.
Signalling pathways involved in 1-nitropyrene (1-NP)-induced and 3-nitrofluoranthene (3-NF)-induced cell death in Hepa1c1c7 cells (2009)

We previously reported that 1-nitropyrene (1-NP) and 3-nitrofluoranthene (3-NF) elicited apoptotic cell death as well as non-apoptotic programmed cell deaths (PCDs) with paraptotic and necroptotic characteristics, respectively. In the present study, we have further confirmed and extended these findings. Flow cytometric analyses of 1-NP-exposed/3NF-exposed Hepa1c1c7 cells revealed that caspase-3 was only activated in the subpopulation of cells corresponding to that with classic apoptotic morphology. Immunocytochemical analysis indicated that leucocyte elastase inhibitor-derived DNaseII (LEI/L-DNaseII), apoptosis-inducing factor (AIF) and endonuclease G (EndoG) were more clearly translocated to the nucleus following 3-NF exposure than after 1-NP. These 3-NF-induced changes in AIF and EndoG translocation were reduced by necrostatin-1, an inhibitor of necroptotic cell death. Both compounds lead to accumulation of lipid droplets and induced DNA damage. Activation of checkpoint kinase (CHK) 1 and H2AX, but not ataxia telangiectasia mutated and CHK2, were observed. Furthermore, inhibition of p53 using pifithrin-alpha reduced the cell death induced by both compounds, suggesting a role of DNA damage/CHK1/p53 pathway in the death process. 1-NP-induced cell death was in addition characterized by increased oxidative damage and intracellular accumulation of Ca(2+). These findings further support the notion that 1-NP elicited apoptotic cell death and PCD with paraptotic characteristics, while 3-NF induced apoptosis and a PCD with necroptotic features.
Monitored ground source heat pump performance in northern California (1998)

Fourteen residential ground source heat pump installations in the greater Northern California area were monitored during the period of December 1996 to January 1998. Equipment power, capacity, and efficiency, and loop water temperatures and flow were recorded on a 15 minute basis. Monitoring results were used to calibrate the DOE2.1E hourly building simulation program ground loop model and DOE2.1E was then used to estimate energy savings and life cycle economics for various load, system, and installation configurations.
Phased-array antenna feed network for geophysical FMCW radar (2014)

This paper presents the design and analysis of a 5.3 GHz phased array antenna for radar geophysical imaging of snow avalanches. The antenna is designed by utilizing overlapping sub-arrays to operate over a ±15° field of view while having a pattern which suppresses the grating lobes. The presented results indicate that the desired beamwidth and radiation pattern are achieved while an ample bandwidth of 390 MHz and a gain of 14.5 dBi are reached.
Multilevel inverter topology survey (2011)

Multilevel inverters have become more popular over the years in electric high power\napplication with the promise of less disturbances and the possibility to function at lower\nswitching frequencies than ordinary two-level inverters. This report presents information\nabout several multilevel inverter topologies, such as the Neutral-Point Clamped Inverter\nand the Cascaded Multicell Inverter. These multilevel inverters will also be compared\nwith two-level inverters in simulations to investigate the advantages of using multilevel\ninverters. Modulation strategies, component comparison and solutions to the multilevel\nvoltage source balancing problem will also be presented in this work.\nIt is shown that multilevel inverters only produce 22% and 32% voltage THD while\nthe two-level inverter for the same 1kHz test produces 115% voltage THD. For another\nsimulation, while using lower switching frequency, it is shown that when the two-level\ninverter generates 25.1W switching losses, the tested multilevel inverters only produce\n2.1W and 2.2W switching losses.
Dialogue Object Search (2021)

We envision robots that can collaborate and communicate seamlessly with humans. It is necessary for such robots to decide both what to say and how to act, while interacting with humans. To this end, we introduce a new task, dialogue object search: A robot is tasked to search for a target object (e.g. fork) in a human environment (e.g., kitchen), while engaging in a "video call" with a remote human who has additional but inexact knowledge about the target's location. That is, the robot conducts speech-based dialogue with the human, while sharing the image from its mounted camera. This task is challenging at multiple levels, from data collection, algorithm and system development,to evaluation. Despite these challenges, we believe such a task blocks the path towards more intelligent and collaborative robots. In this extended abstract, we motivate and introduce the dialogue object search task and analyze examples collected from a pilot study. We then discuss our next steps and conclude with several challenges on which we hope to receive feedback.
Hairpin Formation within the Human Enkephalin Enhancer Region. 2. Structural Studies (1994)

Receptor-mediated induction of the human proenkephalin gene has been mapped to an imperfect palindrome located between -104 and -86, upstream of the transcriptional start site. Several lines of evidence suggest that receptor-mediated transcription of proenkephalin involves a reversible conformational change from duplex to a hairpin state of the enhancer [McMurray, C.T., Wilson, W.D., & Douglass, J.O. (1991) Proc. Natl. Acad. Sci. U.S.A. 88, 666]. To determine the structure that would form if such a conformational change took place, we have synthesized two 23-bp oligonucleotides, d(GCTGGCGTAGGGCCTGCGTCAGC) and d(GCTGACGCAGGCCCTACGCCAGC), whose sequences are identical to the top and the bottom strands of the native enhancer. We have found that each oligonucleotide strand exists primarily as a hairpin structure over a wide range of oligonucleotide concentrations and a wide range of temperatures (0-45 degrees C). The assignment of each imino proton was carried out using 1D and 2D nuclear Overhauser effects (NOE) and by comparison with the spectra of hairpins containing single base substitutions. The hairpin structure for each oligonucleotide contains a 3-member loop, a 10-bp stem, and two mismatched pairs. The hairpin that forms from the top strand of the enhancer and contains two GT mispaired bases creates an alternative binding site for the cyclic adenosine monophosphate element binding protein (CREB), a transcription factor that binds to and regulates the human proenkephalin gene. Circular dichroism and 31P NMR indicate that, despite the presence of mismatched pairs, each oligonucleotide hairpin adopts a B-form conformation with no unusual bending or kinking. The structure of the hairpin may explain the effect on expression of point mutations within the enhancer.
Evaluation of biosecurity measures to prevent indirect transmission of porcine epidemic diarrhea virus (2017)

These results indicate that indirect PEDV transmission through contaminated PPE occurs rapidly (within 24 h) under modeled conditions. Biosecurity procedures such as changing PPE, washing exposed skin areas, or taking a shower are recommended for pig production systems and appear to be an effective option for lowering the risk of PEDV transmission between groups of pigs.
The dependence of pinning properties on superconducting layer thickness in IBAD/PLD YBCO-coated conductors (2007)

The thickness dependence of pinning properties is investigated in detail under various conditions of temperature, magnetic field and electric field for IBAD/PLD YBCO-coated conductors. The thickness-dependent critical current density in the three-dimensional pinning regime at low magnetic fields is attributed to the change in the morphology of the superconducting layer. It is found that while the irreversibility field increases with the thickness at low electric fields according to DC magnetization measurements, it decreases at usual electric fields corresponding to resistive measurements. This can be explained by the theoretical model of flux creep and flow with the irreversible thermodynamic principle that the transverse flux bundle size is determined so that the critical current density under the flux creep is maximized. The former model assumes the limitation of the longitudinal flux bundle size by the superconducting layer thickness, while the latter principle assumes a change in the transverse one from the value expected from the elasticity of flux lines. The observed n-value, the parameter describing the relationship between the electric field (E) and the current density (J) as , increases monotonically with the thickness in both electric field regions. This can be simply attributed to the increase in the pinning potential with the thickness.
Advanced research and technology. Direct utilization: recovery of minerals from coal fly ash. Technical progress report, July 1, 1981-September 30, 1981. [HiChlor and sintering processes] (1981)

The primary objective of this investigation is to develop and/or improve methods for utilization of coal fly ash as a source of minerals. Processes are being studied for the recovery of aluminium oxide, iron oxides, and titanium oxide from fly ash and for utilization of the residues. Some of the highlights of the investigations on the HiChlor process development, and sinter processes for alumina recovery are as follows: computer calculations of the equilibrium conditions for the HiChlor process have shown that there may be economic and processing advantages to operation at conditions substoichiometric in chlorine; prechlorination, reaction of fly ash with Cl/sub 2/ and CO, has been shown to remove up to 40% of the Fe from a bituminous fly ash and up to 60% of the Fe from a subbituminous fly ash; physical characterization of alpha-alumina and leached fly ash pellets has shown both to have a low surface area and an ill-defined pore structure; the CO-Cl/sub 2/ chlorination conversion rate for alpha-alumina has been determined to be mass-transfer controlled in pellets under HiChlor process conditions; both anhydrous and aqueous product separation schemes for the HiChlor process have been examined, as well as alternate chlorination methods for coal flymore » ash; economic analysis of the HiChlor process has been updated to reflect current costs; experiments on the high-temperature sintering of limestone-fly ash mixtures have included alumina extraction and x-ray diffraction measurements of prepared sinter mixtures; addition of coal refuse to limestone-fly ash sinters has resulted in substantial increases in the amount of soluble alumina which can be extracted; sintering of mixtures of limestone and fly ash with several oxide additives has revealed that the concentration of phosphorus oxide in the sinters determines whether the sinters auto-disintegrate.« less
Phase I trial of intermittent administration of sorafenib (BAY 43–9006) for patients (pts) with refractory/relapsed acute myelogenous leukemia (AML) (2007)

7018 Background: Fms-like tyrosine kinase 3 (FLT3) mutations, both internal tandem duplication (ITD) and point mutations, occur in approximately 30% of pts with AML and confer poor prognosis. Sorafenib is an oral multi-kinase inhibitor highly potent against mutant FLT3 (IC 50 1–3 nM). Based on preclinical data, this study was initiated to assess two intermittent administration schedules of sorafenib. Methods: This phase I trial evaluated the safety and efficacy of sorafenib in 15 pts with refractory/relapsed AML (n=14) or high-risk myelodysplastic syndrome (n=1). Pts were randomized to sorafenib for 5 days per week (arm A; n=8) or for 14 days every 21 days (arm B; n=7). In both arms, dose level (DL) 1 was 200 mg twice daily in 21-day cycles. Successive DLs were 600, 800, and 1,200 mg daily on a standard 3+3 design. Pre- and post-treatment peripheral blood (PB) and bone marrow (BM) samples were obtained for evaluation of FLT3 status and phospho and total FLT3 and ERK expression. Results: 10 (67%) of 15 pts (all with AML) received at least 1 cycle of sorafenib (5 in arm A, 5 in arm B) and 5 discontinued sorafenib (3 in arm A, 2 in arm B): 3 due to disease progression, and 2 due to infectious complications. Pts who received at least 1 cycle were treated at DL-1 (n=4) or DL-2 (n=6). Median age was 61 years (range, 51–81), number of prior therapies 4 (range, 1–6), and time from diagnosis to sorafenib 9 months (range, 5–46). Sorafenib was well tolerated; the MTD has not been reached. Six (60%) of 10 pts receiving at least 1 cycle of sorafenib (3 in arm A, 3 in arm B) responded. Responses were transient and only occurred in pts with FLT3-ITD mutation. The median blast percentage before and after sorafenib start was 59% and 0% in PB (p=0.008) and 66% and 32% in BM (p=0.03). Serial determinations of phosphorylation status following sorafenib (at 0, 2, 24,120 hours) in pts with FLT3-ITD, demonstrated inhibition of phospho-FLT3 in 3/3 and phospho-ERK in 5/5 pts. Conclusions: Sorafenib is safe in AML and has encouraging activity at the relatively low doses tested thus far, particularly in pts with FLT3-ITD mutation. Clinical studies of sorafenib in combination with chemotherapy or other targeted agents are warranted in pts with AML expressing this abnormality. [Table: see text]
Chimeramycins. New macrolide antibiotics produced by hybrid biosynthesis. (1983)

Microbial conversion of antibiotically inactive macrocyclic lactones to active compounds is an important approach in the search for new macrolide antibiotics. Mutational biosynthesis originally proposed by SHIER et al.1) was proved useful also for constructing new macrolide antibiotics and many new derivatives were obtained. However, these were virtually inactive,2-1) or weakly active and acquired substantial antibiotic activity only after chemical modifications.') As an alternative, we have proposed a hybrid biosynthesis method which utilizes enzyme inhibitors. By means of hybrid biosynthesis, the biologically inactive tylosin aglycone, protylonolide, was converted into 5-O-desosaminylprotylonolide (=M-4365 G1)6) by a pikromycin-producing streptomycete in the presence of cerulenin, an inhibitor of de novo synthesis of the aglycone moiety.
Front-Unit-Following Control of a Snake-like Robot Using Screw Drive Mechanism (2010)

This paper presents a front-unit-following control method for a snake-like robot using screw drive mechanism. The operators are required to command only one unit in the head, then commands for the rest of the units are automatically calculated to track the path of the preceding units. Asymptotic tracking error is investigated based on a Lyapunov approach for the case of a constant curvature. Furthermore, the effectiveness of the proposed method is investigated by computer simulations and laboratory experiments.
199 EFFECTS OF REPROGRAMMING-CONDITIONED MEDIUM ON ULTRAVIOLET RAY A–DAMAGED HUMAN DERMAL FIBROBLASTS (2016)

Ultraviolet ray A (UVA) is an electromagnetic light with a long wavelength from the sun. The penetration of UVA deep into the human dermis causes changes in cells, such as DNA fragmentation, apoptosis, and senescence, eventually leading a decline of proliferation and wound-healing ability. These changes induced by UVA exposure are similar to those seen in the process of stem cell differentiation. We postulated that the condition that reverses cellular differentiation may alleviate the UVA-induced damage in skin cells. Human dermal fibroblasts (HDF) could be reprogrammed to induced pluripotent stem cells (iPSC). Conditioned medium (CM) was prepared during the process of iPSC reprogramming (referred to as Repro-CM). The UVA-irradiated HDF were cultured in Repro-CM for 24 h. In comparison with CM prepared from the culture of normal HDF and iPSC (referred to as HDF-CM and iPSC-CM, respectively), effects of Repro-CM on UVA-irradiated cells were investigated. Viability, wound-healing ability, apoptosis, and senescence of HDF were analysed by WST-1 assay, scratch assay, Annexin V assay, and senescence-associated ß-galactosidase assay, respectively. Upon recovering from the UVA-induced damage, viability and wound-healing ability of HDF were significantly different (P &amp;lt; 0.05) among the treatments in the order of Repro-, HDF-, and iPSC-CM. In the same context, apoptosis and senescence were significantly different (P &amp;lt; 0.05) in the order of iPSC-, HDF-, and Repro-CM. Interestingly, iPSC-CM did not substantially ameliorate UVA-induced damage, suggesting that the conditions optimized to pluripotent stem cells may not be suitable for the recovery from damage in terminally differentiated cells, such as fibroblasts. The RNA-seq analysis was performed to assess the genome-wide transcriptional profile in the process of recovery. Repro- and HDF-CM were categorized more closely than iPSC-CM in hierarchical cluster analysis. In comparison with iPSC-CM, the up-regulated genes by Repro-CM treatment were related to regulation of cell proliferation and cell metabolism, whereas down-regulated genes were related to antiapoptosis and response to stimulation of chemical and organic substances. Overall, providing an environment of reprogramming, as shown by Repro-CM in the present study, may assist recovery of HDF from UVA-induced damage. The results of the study may be applicable in developing pharmaceuticals to treat aging and wrinkling of the skin caused by UVA irradiation.
A new approach (2017)

Michael Banks travels to Shanghai to hear how the physics department at the first Sino–US joint-venture university is looking to expand
Surface-Roughness Induced Residual Stresses in Thermal Barrier Coatings: Computer Simulations (1998)

Adherence of plasma-sprayed thermal barrier coatings (TBC'S} is strongly dependent on mechanical interlocking at the interface between the ceramic coating and the underlying metallic bond coat. Typically, a rough bond-coat surface topology is required to achieve adequate mechanical bonding. However, the resultant interfacial asperities modify the residual stresses that develop in the coating system due to thermal expansion differences, and other misfit strains, and generate stresses that can induce progressive fracture and eventual spallation of the ceramic coating. For a flat interface the principal residual stress is parallel to the interface as the stress normal to the interface is zero. However, the residual stress normal to the interface becomes non-zero, when the interface has the required interlocking morphology. In the present study, an actual microstructure of a plasma-sprayed TBC system was numerically simulated and analyzed with a recently developed, object-oriented finite element analysis program, OOF, to give an estimate of the localized residual stresses in a TBC system. Additionally, model TBC rnicrostructures were examined to evaluate the manner in which the topology of interfacial asperities influences residual stresses. Results are present for several scenarios of modifying interfacial roughness.