gebhart/patrepeval huggingface dataset:
Relative potencies for barbiturate binding to the Torpedo acetylcholine receptor (1990)

1. The structural requirements of an allosteric barbiturate binding site on acetylcholine receptor-rich membranes isolated from Torpedo electroplaques have been characterized by the ability of fourteen barbiturates to displace [14C]-amobarbitone binding. 2. The barbiturates could be grouped into two classes with ten barbiturates producing a strong inhibition of [14C]-amobarbitone binding (class one) and with four exerting minimal effects (class two). 3. Eight of the ten class one barbiturates displaced essentially all of the [14C]-amobarbitone from its binding site, while, at their respective aqueous solubility limits, two of these barbiturates (thiopentone and dimethylbutylbarbitone (DMBB) inhibited [14C]-amobarbitone binding by nearly 80%. The apparent inhibition constants (KI) for the class one barbiturates ranged from 13 microM for amobarbitone to 2.8 mM for barbitone with the other eight agents lying in the range 100-600 microM, and having the rank order pentobarbitone approximately secobarbitone greater than thiopentone greater than DMBB greater than butabarbitone approximately phenobarbitone greater than aprobarbitone greater than allylbarbitone. 4. By contrast, the class two barbiturates had minimal effects even at close to saturating concentrations. [14C]-amobarbitone binding was reduced slightly (less than 30%) by hexobarbitone, mephobarbitone and methohexitone and was enhanced slightly (less than 20%) by metharbitone. 5. All of the class two, but none of the class one barbiturates, were N-methylated.
Crystal and molecular structure of carolenalone, a cycloheptenone sesquiterpene lactone from North Carolina Helenium autumnale L. (1976)

X-Ray single crystal analysis has established the structure and relative stereochemistry of the title compound (I). Crystals are orthorhombic, space group P212121, a= 7.31 (1), b= 21.20(1), c= 9.210 Å, Z= 4. The structure was solved by direct methods and atomic positional and thermal parameters were refined by full-matrix leastsquares calculations to R 0.078 over 476 reflections from diffractometer measurements. The cycloheptenone ring adopts a flattened twist-chair conformation in which the C:C·C:O system with a torsion angle of –157° is distinctly non-planar. The cyclopentane and γ-lactone rings are both in envelope conformations; the C(11) methyl group is β-oriented.
Effect of housefly maggot meal (magmeal) diets on the performance, concentration of plasma glucose, cortisol and blood characteristics of Oreochromis niloticus fingerlings (2007)

A 56-day feeding trial was conducted to access the effect of housefly maggot meal (magmeal) diets on the performance, concentration of plasma glucose, cortisol and blood characteristics of Oreochromis niloticus fingerlings. Seven feeds formulated to contain 36% protein and 20 kJ g(-1) gross energy (dry matter basis), were prepared by replacing fish meal with magmeal. Fifteen fingerlings (initial average weight 2.0 +/- 0.1 g) stocked per experimental tank were fed in triplicates at 5% body weight in two portions per day (a level previously established). Growth and food conversion ratio were adequate and comparable without any significant differences (p < 0.5) between feeding groups. Mean values for haematocrit and plasma glucose were not significantly different (p < 0.05) among the feeding groups. Fish group fed control diet (containing highest inclusion level of fish meal and without magmeal) gave the lowest haemoglobin concentration (5.96 +/- 0.22 g dl(-1)). This value was significantly different from other feeding groups. Stressful conditions in fish and in mammals are associated with decreased growth, haematocrit (packed cell volume) and haemoglobin values, increased whole blood glucose (hyperglycaemia) and plasma cortisol concentrations. No such physiological changes were observed in this study. Results suggest that feeding O. niloticus fingerling with magmeal diets did not cause any form of physiological stress. Magmeal can be used as a good alternative protein source in tilapia diets.
Vehicle Lateral Stability Controller Design for Critical Running Conditions using NMPC Based on Vehicle Dynamics Safety Envelope (2019)

The rapid development of active safety control systems has paved the way for the discussion of lateral stability in critical running conditions. To improve the lateral stability of a vehicle in critical running conditions, a nonlinear model predictive control (NMPC) strategy that integrates active front steering and additional yaw moment is proposed in this manuscript. The reference yaw rate in critical running conditions is obtained by employing Lyapunov's second method. In addition, this method adopts a varied sideslip angle to describe a stability region using a phase plane approach, which is used as the vehicle stability constraints. To verify the effectiveness of the presented lateral NMPC stability controller, off-line simulations under various running conditions are carried out using the high-precision vehicle simulation veDYNA software. It is shown that the N-MPC controller presents a feasible performance enhancement in tracking the reference yaw rate and keeping the vehicle stable in critical running conditions.
Studies on topical antiinflammatory agents. I. Synthesis and vasoconstrictive activity of corticosteroid 17-succinyl esters. (1989)

A series of 17-succinyl derivatives of four corticosteroids was prepared. They were tested for vasoconstrictive activity in humans, using 9 alpha-fluoro-11 beta, 21-dihydroxy-16 beta-methyl-17 alpha-valeryloxy-1,4-pregnadiene-3,20-dione (betamethasone 17-valerate, BV) as a standard. The activities of the 21-chloro 17-methylsuccinate compounds (6A, 6C and 6D) were greater than that of BV. A structure-activity relationship study showed that the activities of the 21-chloro 17-methylsuccinates were more potent than those of the corresponding 21-esters.
Quasi-one-dimensional cyano-phenylene aggregates: Uniform molecule alignment contrasts varying electrostatic surface potential (2017)

The epitaxial growth of the mono-functionalized para-quaterphenylene molecule CNHP4 on muscovite mica is investigated. The vacuum deposited molecules aggregate into nanofibers of varying morphology. Due to muscovite's cm symmetry, almost mutually parallel fibers grow. Polarized light microscopy together with X-ray diffraction resolves the projected orientation of the molecules on the substrate surface and within the fibers. Several different contact planes with the substrate are detected. For all of them, the molecules orient with their long molecule axis approximately perpendicular to the grooved muscovite direction, so that the alignment of the molecules on the substrate is uniform. Kelvin probe force microscopy finds vastly different electrostatic properties of different fiber types and facets.
Aging impairs myocardial fatty acid and ketone oxidation and modifies cardiac functional and metabolic responses to insulin in mice (2010)

Aging presumably initiates shifts in substrate oxidation mediated in part by changes in insulin sensitivity. Similar shifts occur with cardiac hypertrophy and may contribute to contractile dysfunction. We tested the hypothesis that aging modifies substrate utilization and alters insulin sensitivity in mouse heart when provided multiple substrates. In vivo cardiac function was measured with microtipped pressure transducers in the left ventricle from control (4–6 mo) and aged (22–24 mo) mice. Cardiac function was also measured in isolated working hearts along with substrate and anaplerotic fractional contributions to the citric acid cycle (CAC) by using perfusate containing 13 C-labeled free fatty acids (FFA), acetoacetate, lactate, and unlabeled glucose. Stroke volume and cardiac output were diminished in aged mice in vivo, but pressure development was preserved. Systolic and diastolic functions were maintained in aged isolated hearts. Insulin prompted an increase in systolic function in aged hearts, resulting in an increase in cardiac efficiency. FFA and ketone flux were present but were markedly impaired in aged hearts. These changes in myocardial substrate utilization corresponded to alterations in circulating lipids, thyroid hormone, and reductions in protein expression for peroxisome proliferator-activated receptor (PPAR)α and pyruvate dehydrogenase kinase (PDK)4. Insulin further suppressed FFA oxidation in the aged. Insulin stimulation of anaplerosis in control hearts was absent in the aged. The aged heart shows metabolic plasticity by accessing multiple substrates to maintain function. However, fatty acid oxidation capacity is limited. Impaired insulin-stimulated anaplerosis may contribute to elevated cardiac efficiency, but may also limit response to acute stress through depletion of CAC intermediates.
A Comprehensive Study of the Solubility, Thermochemistry, Ion Exchange and Precipitation Kinetics of NO3 Cancrinite and No3 Sodalite (2004)

The precipitation of aluminosilicate phases from caustic nuclear wastes has proven to be problematic in a number of processes including radionuclide separations (cementation of columns by aluminosilicate phases), tank emptying (aluminosilicate tank heels), and condensation of wastes in evaporators (aluminosilicate precipitates in the evaporators, providing nucleation sites for growth of critical masses of radioactive actinide salts). In a collaboration between SNL and UCD, we have investigated why and how these phases form, and which conditions favor the formation of which phases. These studies have involved synthesis and characterization of aluminosilicate phases formed using a variety of synthesis techniques, kinetics of precipitation, structural investigations of aluminosilicate phases, thermodynamic calculations of aluminosilicate solubility, calorimetric studies of aluminosilicate precipitation, and a limited investigation of radionuclide partitioning and ion exchange processes (involving typical tank fluid chemistries and these materials). The predominant phases that are observed in the aluminosilicate precipitates from basic tanks wastes (i.e. Hanford, Savannah River Site ''SRS'' wastes) are the salt enclathrated zeolites: sodium nitrate, sodium carbonate and sodium hydroxide sodalite and cancrinite. These phases precipitate readily from the high ionic strength, highly basic solutions at ambient temperatures as well as at elevated temperatures, with or without the presence of an external Al and Si source (both are contained in the waste solutions), and upon interactions with reactive soil components such as clays. This report focuses on the portion of the work performed at UC Davis by Professor Navrotsky's group.
A Chimeric 18L1-45RG1 Virus-Like Particle Vaccine Cross-Protects against Oncogenic Alpha-7 Human Papillomavirus Types (2015)

Persistent infection with oncogenic human papillomaviruses (HPV) types causes all cervical and a subset of other anogenital and oropharyngeal carcinomas. Four high-risk (hr) mucosal types HPV16, 18, 45, or 59 cause almost all cervical adenocarcinomas (AC), a subset of cervical cancer (CxC). Although the incidence of cervical squamous cell carcinoma (SCC) has dramatically decreased following introduction of Papanicolaou (PAP) screening, the proportion of AC has relatively increased. Cervical SCC arise mainly from the ectocervix, whereas AC originate primarily from the endocervical canal, which is less accessible to obtain viable PAP smears. Licensed (bivalent and quadrivalent) HPV vaccines comprise virus-like particles (VLP) of the most important hr HPV16 and 18, self-assembled from the major capsid protein L1. Due to mainly type-restricted efficacy, both vaccines do not target 13 additional hr mucosal types causing 30% of CxC. The papillomavirus genus alpha species 7 (α7) includes a group of hr types of which HPV18, 45, 59 are proportionally overrepresented in cervical AC and only partially (HPV18) targeted by current vaccines. To target these types, we generated a chimeric vaccine antigen that consists of a cross-neutralizing epitope (homologue of HPV16 RG1) of the L2 minor capsid protein of HPV45 genetically inserted into a surface loop of HPV18 L1 VLP (18L1-45RG1). Vaccination of NZW rabbits with 18L1-45RG1 VLP plus alum-MPL adjuvant induced high-titer neutralizing antibodies against homologous HPV18, that cross-neutralized non-cognate hr α7 types HPV39, 45, 68, but not HPV59, and low risk HPV70 in vitro, and induced a robust L1-specific cellular immune response. Passive immunization protected mice against experimental vaginal challenge with pseudovirions of HPV18, 39, 45 and 68, but not HPV59 or the distantly related α9 type HPV16. 18L1-45RG1 VLP might be combined with our previously described 16L1-16RG1 VLP to develop a second generation bivalent vaccine with extended spectrum against hr HPV.
Electrical stimulation effects on tenderness of five muscles from Hampshire x Rambouillet crossbred lambs with the callipyge phenotype. (1999)

The objective of this study was to determine effects of electrical stimulation (ES) on muscle quality and sensory traits of 12 Hampshire x Rambouillet callipyge lambs. One side of each carcass was randomly assigned to an ES treatment of 550 V and 60 Hz of electricity for 2 s on and 2 s off 15 times. The other side was a nonstimulated control (NES). Heated calpastatin, sarcomere length, myofibrillar fragmentation index (MFI), Warner-Bratzler shear (WBS), and trained sensory panel values were measured on the semitendinosus (ST), semimembranosus (SM), longissimus (ML), supraspinatus (SP), and triceps brachii (TB) muscles. Electrically stimulating the carcass sides induced a more rapid (P = .001) pH decline in the longissimus muscle, and ES sides had a brighter (P = .001) red color of loineye than nonstimulated sides. At d 14 of storage (2 degrees C), the TB had the highest (P < .05) MFI value, indicating more protein degradation, and the ST and ML muscles had the lowest MFI (P = .008). Regardless of ES treatment, SM and ML had the highest (P < .05) WBS values. The ST muscle had higher (P < .05) WBS values than the SP but did not differ (P > .05) from the TB muscle. Electrical stimulation had no effect on WBS or any trained sensory panel values (P > .05). The percentage of loin chops rated slightly tender or better was improved 30 to 34% by electrical stimulation (P < .05). The ML muscle was scored lower (P < .05) in sustained juiciness compared with the SM, SP, and TB but did not differ (P > .05) from the ST muscle. The SM and ML muscles were rated lower (P < .05) in initial and sustained tenderness scores than other muscles. Tenderness scores were higher (P < .05) for the TB than for the SP but did not differ (P > .05) from the ST muscle. Electrically stimulating callipyge carcasses improves the tenderness of loin chops by increasing the percentage of chops rated from slightly tough to slightly tender.
Defining the Lateral and Accessory Views of the Patella (2013)

Described here is a comprehensive description of the true lateral radiographic view of the patella and accessory views. These views can be used in the evaluation of minimally displaced patella fractures if a computerized tomography is not desired to better assess the true amount of displacement and when assessing intraoperative reduction during patella fracture osteosynthesis.
Resonant infrared multiphoton dissociation spectroscopy of gas-phase protonated peptides. Experiments and Car–Parrinello dynamics at 300 K (2007)

The gas-phase structures of protonated peptides are studied by means of resonant infrared multiphoton dissociation spectroscopy (R-IRMPD) performed with a free electron laser. The peptide structures and protonation sites are obtained through comparison between experimental IR spectra and their prediction from quantum chemistry calculations. Two different analyses are conducted. It is first supposed that only well-defined conformations, sufficiently populated according to a Boltzmann distribution, contribute to the observed spectra. On the contrary, DFT-based Car-Parrinello molecular dynamics simulations show that at 300 K protonated peptides no longer possess well-defined structures, but rather dynamically explore the set of conformations considered in the first conventional approach.
Transcriptional control signals of a herpes simplex virus type 1 late (gamma 2) gene lie within bases -34 to +124 relative to the 5' terminus of the mRNA. (1986)

The cis-acting DNA sequences required for regulated expression of a herpes simplex virus type 1 (HSV-1) late (gamma 2) gene were studied by using viruses containing specific deletions in the 5' transcribed noncoding and upstream regions of the HSV-1 glycoprotein C (gC) gene, a model gamma 2 gene. Nine mutant viruses which had variable 5' and 3' deletions within bases -569 to +124 relative to the 5' terminus of the gC mRNA were isolated. The mutants were isolated by a simple in situ hybridization screening procedure not requiring any prior selective pressure for or against expression of the gC gene. Analysis of RNA extracted from cells infected with individual mutants showed that the DNA sequences required for regulated expression of this gamma 2 gene lay within bases -34 to +124. This 158-base-pair fragment was sufficient to confer accurate and quantitative expression of gC mRNA and to maintain the stringent requirement on viral DNA replication for expression of this gene. Moreover, it was found that sequences located between -34 and +14 contained signals essential for expression of gC. To determine whether the -34 to +124 sequences would function as a gamma 2 promoter when moved to another region of the HSV-1 genome, the 158-base-pair fragment was substituted for the normal thymidine kinase promoter-regulatory sequences in the thymidine-kinase gene locus. Transcription of this chimeric gene was regulated as a gamma 2 gene in that its expression in infected cells was dependent on viral DNA synthesis. The only recognizable consensus sequence upstream of the transcription initiation site for this gene was the TATAAA sequence at -30.
Non-Alloyed Ge/Pd Contacts for AlAs/GaAs Resonant Tunneling Structures (1990)

Resonant AlAs/GaAs/AlAs tunneling diodes with very thin top contact layers have been fabricated using non-alloyed Ge/Pd/n ohmic contacts. The current-voltage characteristics of a set of resonant tunneling diodes that only differed in the thickness of the top contact layer clarify the action range of separate processes taking place during contact formation. Resonant tunneling performance is still observed in structures with contact layers as thin as 10 nm. Device applications that require the contacting of a very thin layer can therefore benefit most from this contact scheme.
Structure and Function of Intercellular Lipis in the Stratum Corneum (1995)

Lipids forming lamella are located in the intercellular spaces between stratum corneum of the skin and serve as barrier and water reservior for protecting the skin from foreign hazards and water loss. The lipids consist mainly of ceramides including acylceramides with linoleic acid in the ester linkage. Ceramides are an essential component for supporting lipid lamella where non-freezible, unbound water is compartmentalized, offering water-holding properties to the stratum corneum. This function was confirmed by recovery experiments on lipid-depleted stratum corneum combined with differential scanning calorimetry analysis. On the other hand, the acylceramides with linoleic acid play an crucial role in the barrier function by stabilizing the lamella as rivet. This role was demonstrated by recovery experiments in which only the linoleic acid bearing acylceramides had a potential of repairing barrier disrupture as seen in essential fatty acid deficiency rat skin and UV irradiated skin. Skin disease which suffers from a marked deficiency in both barrier and water-holding function is atopic dermatitis. Consistently, there is a marked decrease in the level of ceramides including acylceramides in the stratum corneum of patients with atopic dermatitis which can also be improved by the application of the these ceramide derivatives.
Transcriptome-wide effects of aPOLR3Agene mutation in patients with an unusual phenotype of striatal involvement (2016)

RNA polymerase III is essential for the transcription of non-coding RNAs, including tRNAs. Mutations in the genes encoding its largest subunits are known to cause hypomyelinating leukodystrophies (HLD7) with pathogenetic mechanisms hypothesised to involve impaired availability of tRNAs. We have identified a founder mutation in the POLR3A gene that leads to aberrant splicing, a premature termination codon and partial deficiency of the canonical full-length transcript. Our clinical and imaging data showed no evidence of the previously reported white matter or cerebellar involvement; instead the affected brain structures included the striatum and red nuclei with the ensuing clinical manifestations. Our transcriptome-wide investigations revealed an overall decrease in the levels of Pol III-transcribed tRNAs and an imbalance in the levels of regulatory ncRNAs such as small nuclear and nucleolar RNAs (snRNAs and snoRNAs). In addition, the Pol III mutation was found to exert complex downstream effects on the Pol II transcriptome, affecting the general regulation of RNA metabolism.
Mutagenesis analysis of a self-cleaving RNA (1989)

The hammerhead structural model proposed for sequences that mediate self-cleavage of certain RNAs contains base-paired three stems and 13 conserved bases. Insertion, deletion and base substitution mutations were carried out on a 58 base RNA containing the sequence of the single-hammerhead structure of the plus RNA of the virusoid of lucerne transient streak virus, and the effects on self-cleavage assessed. Results showed that there is flexibility in the sequence requirements for self-cleavage in vitro, but alterations of the conserved sequence or predicted secondary structure generally reduced the efficiency of self-cleavage.
(R)‐Metacycloprodigiosin‐HCl: Chiroptical properties and structure (2018)

(R)-Metacycloprodigiosin can exist in three different tautomeric forms, each with hydrogens at C9' and C12 in syn or anti orientation. With the addition of HCl, this structural diversity reduces to syn-(R)-metacycloprodigiosin-HCl (1a) and anti-(R)-metacycloprodigiosin-HCl (1b), each with multiple conformers. Energetics and chiroptical properties, namely, electronic circular dichroism (ECD) and specific optical rotation (SOR), of (R)-metacycloprodigiosin-HCl have been investigated at B3LYP/6-311++G(2d,2p) level. The experimental ECD spectra of (R)-metacycloprodigiosin-HCl have also been measured. Calculations indicated that the lowest energy conformer of 1b is approximately 2.7 kcal/mol lower in energy than that of 1a, and the energy barrier for anti to syn conversion is approximately 13 kcal/mol. The population weighted calculated SORs of 1a and 1b are, respectively, positive and negative. The respective calculated ECD spectra of these pseudoenantiomers show an almost mirror image relationship between them. The experimental SOR and ECD compare well with those predicted for 1b. Thus, 1b is expected to be predominant, a situation confirmed also by nuclear Overhauser effect (NOE) data, with a similar conclusion reached for prodigiosin R1.