gebhart/patrepeval huggingface dataset:
Self-Assembly and Critical Aggregation Concentration Measurements of ABA Triblock Copolymers with Varying B Block Types: Model Development, Prediction, and Validation B (2016)

The dissipative particle dynamics (DPD) simulation technique is a coarse-grained (CG) molecular dynamics-based approach that can effectively capture the hydrodynamics of complex systems while retaining essential information about the structural properties of the molecular species. An advantageous feature of DPD is that it utilizes soft repulsive interactions between the beads, which are CG representation of groups of atoms or molecules. In this study, we used the DPD simulation technique to study the aggregation characteristics of ABA triblock copolymers in aqueous medium. Pluronic polymers (PEG-PPO-PEG) were modeled as two segments of hydrophilic beads and one segment of hydrophobic beads. Tyrosine-derived PEG₅K-b-oligo(desaminotyrosyl tyrosine octyl ester-suberate)-b-PEG₅K (PEG₅K-oligo(DTO-SA)-PEG₅K) block copolymers possess alternate rigid and flexible components along the hydrophobic oligo(DTO-SA) chain, and were modeled as two segments of hydrophilic beads and one segment of hydrophobic, alternate soft and hard beads. The formation, structure, and morphology of the initial aggregation of the polymer molecules in aqueous medium were investigated by following the aggregation dynamics. The dimensions of the aggregates predicted by the computational approach were in good agreement with corresponding results from experiments, for the Pluronic and PEG₅K-oligo(DTO-SA)-PEG₅K block copolymers. In addition, DPD simulations were utilized to determine the critical aggregation concentration (CAC), which was compared with corresponding results from an experimental approach. For Pluronic polymers F68, F88, F108, and F127, the computational results agreed well with experimental measurements of the CAC measurements. For PEG₅K-b-oligo(DTO-SA)-b-PEG₅K block polymers, the complexity in polymer structure made it difficult to directly determine their CAC values via the CG scheme. Therefore, we determined CAC values of a series of triblock copolymers with 3–8 DTO-SA units using DPD simulations, and used these results to predict the CAC values of triblock copolymers with higher molecular weights by extrapolation. In parallel, a PEG₅K-b-oligo(DTO-SA)-b-PEG₅K block copolymer was synthesized, and the CAC value was determined experimentally using the pyrene method. The experimental CAC value agreed well with the CAC value predicted by simulation. These results validate our CG models, and demonstrate an avenue to simulate and predict aggregation characteristics of ABA amphiphilic triblock copolymers with complex structures.
Spatio-Temporal Defect Pixel Interpolation using 3-D Frequency Selective Extrapolation (2007)

Flat panel X-ray detectors allow the immediate availability of the acquired images for display. However, they provide images with defective areas amongst others due to manufacturing problems. In this contribution, we present a frequency selective extrapolation method in order to restore these defects by extending the surrounding signal into the defective area. In case of static radiographs, the spatial surrounding is evaluated by a 2-D approach. Defects in sequences acquired by cine-angiography or fluoroscopy are processed by 3-D extrapolation. The defects are replaced by extrapolating the signal from the spatial and at the same time temporal surrounding, taking previous and subsequent frames into account. Hence, inherent motion compensation is accomplished. The application of the spatial and where applicable spatio-temporal extrapolation approach allows to restore smooth areas, edges, patterns as well as noise. The ability to restore noise is especially important for medical images because it leads to a natural appearance of the concealed defective areas.
Optical flow estimation with adaptive convolution kernel prior on discrete framework (2010)

We present a new energy model for optical flow estimation on discrete MRF framework. The proposed model yields discrete analog to the prevailing model with diffusion tensor-based regularizer, which has been optimized by variational approach. Inspired from the fact that the regularization process works as a convolution kernel filtering, we formulate the difference between original flow and filtered flow as a smoothness prior. Then the discrete framework enables us to employ a robust penalizer less concerning convexity and differentiability of the energy function. In addition, we provide a new kernel design based on the bilateral filter, adaptively controlling intensity variance according to the local statistics. The proposed kernel simultaneously addresses over-segmentation and over-smoothing problems, which is hard to achieve by tuning parameters. Involving a complex graph structure with large label sets, this work also presents a strategy to efficiently reduce memory requirement and computational time to a tolerable state. Experimental result shows the proposed method yields plausible results on the various data sets including large displacement and textured region.
Home-based tuberculosis contact investigation in Uganda: a household randomised trial (2019)

Home-based, SMS-facilitated evaluation did not improve completion or yield of household TB contact investigation, likely due to challenges delivering the intervention components.
Darstellung der enantiomeren erythro‐ und threo‐1,2,3‐Pentantriole mit Hilfe einer enzymatischen Racematspaltung (1987)

Preparation of Enantiomeric erythro ‐ and threo ‐1,2,3‐Pentanetriols by an Enzymatic Recemate Resolution (2 R ,3 S )‐ and (2 S ,3 R )‐ erythro ‐ ( 9a/9b ) as well as (2 R ,3 R )‐ and (2 S ,3 S )‐ threo ‐1,2,3‐pentanetriol ( 10a/10b ) are synthesized from the rac. trans ‐ and cis ‐isomeric 2,3‐epoxypentyl butyrates 5/6 by Lipase‐controled racemate resolution followed by regioselective ring opening of both the chiral epoxy alcohols 3a/3b and 4a/4b , respectively. Whereas the erythro ‐triols 9a and 9b are obtained in very good enantiomeric excesses, the reaction sequence yields poor ee values in the case of the threo ‐triols 10a and 10b .
Surface‐Anchored MOF‐Based Photonic Antennae (2012)

The loading of a metal-organic framework (MOF), [Cu(3)(btc)(2)xH(2)O] HKUST-1, with europium β-diketonate complexes is studied with the goal to using the porous molecular framework as a photonic antenna. Whereas loading of HKUST-1 powder particles produced via the conventional solvothermal synthesis method was strongly hindered, for HKUST-1 SURMOFs, thin MOF films fabricated using the liquid phase epitaxy method, a high filling factor can be achieved. The optical properties of the HKUST-1-MOFs before and after loading were analysed with the aid of luminescence spectroscopy. Careful analysis of the absorption spectra reveals the presence of an effective energy transfer between the HKUST-1 framework and the Eu(3+) centers.
Drug delivery without nanoparticle uptake: delivery by a kiss-and-run mechanism on the cell membrane (2013)

Nearly all concepts of nanocarriers as drug delivery devices rely on intracellular uptake. Instead, we demonstrate an alternative concept for rapid and specific delivery of cargo by nanoparticles to TIP47+/ADRP+ lipid droplets. The model can serve as a novel strategy for the non-invasive delivery of drugs by releasing hydrophobic cargo, in our case a model dye, through a kiss-and-run mechanism between nanoparticles and the cell membrane.
ChemInform Abstract: Biocatalysis of Deracemization in 1,2‐Diols. (1998)

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.
Compression of 3-D point clouds using hierarchical patch fitting (2017)

For applications such as virtual reality and mobile mapping, point clouds are an effective means for representing 3-D environments. The need for compressing such data is rapidly increasing, given the widespread use and precision of these systems. This paper presents a method for compressing organized point clouds. 3-D point cloud data is mapped to a 2-D organizational grid, where each element on the grid is associated with a point in 3-D space and its corresponding attributes. The data on the 2-D grid is hierarchically partitioned, and a Bezier patch is fit to the 3-D coordinates associated with each partition. Residual values are quantized and signaled along with data necessary to reconstruct the patch hierarchy in the decoder. We show how this method can be used to process point clouds captured by a mobile-mapping system, in which laser-scanned point locations are organized and compressed. The performance of the patch-fitting codec exceeds or is comparable to that of an octree-based codec.
Degradation in Ni-Rich LiNi1–x–yMnxCoyO2/Graphite Batteries: Impact of Charge Voltage and Ni Content (2023)

Ni-rich LiNi1–x–yMnxCoyO2 (NMC) materials are attractive as cathodes for Li-ion batteries due to their high energy density and low Co content. However, these materials may display poor electrochemical reversibility relating to structural and interfacial instabilities. The influence of Ni content and level of delithiation during charge on degradation mechanisms and relevance to electrochemical cycling behavior are probed for LiNi0.6Mn0.2Co0.2O2 (NMC622) and LiNi0.8Mn0.1Co0.1O2 (NMC811) cathode materials in a full cell configuration under two upper voltage limits (4.1 and 4.3 V). The combined use of dQ/dV analysis of electrochemical voltage profiles, operando XRD, and postcycling scanning electron microscopy (SEM) measurements indicates that a major contributor to capacity fade is the large anisotropic volume change from an H2 ⇄ H3 phase transition and associated mechanical degradation particularly for NMC811. Notably, transition metal dissolution and deposition on the negative electrode are found to correlate with the structural changes occurring in the cathode under high voltage charge. X-ray photoelectron spectroscopy (XPS) analyses of the cycled cathodes reveal a more organic-rich cathode–electrolyte interphase (CEI) when cycling to 4.3 V with lower relative amounts of LiF. Surface reconstruction is not a significant factor under these cycling conditions as determined by soft X-ray absorption spectroscopy (sXAS) analysis. The results emphasize the opportunity to match the electrochemical test parameters with the specific NMC active material to mitigate degradation and extend cycle life.
Reduction of Carbon Monoxide by Tandem Electron Transfer and Migratory Insertion of a Masked Zirconium(IV) Hydride. Formation of a Zirconium Formyl−Ylide Complex (1996)

In the presence of carbon monoxide, the Zr(III) tetrahydroborate complex Zr(η5-C5H5)BH4[N(SiMe2CH2PPri2)2] disproportionates to give two diamagnetic species: the bis(tetrahydroborate) complex Zr(η5-C5H5)(BH4)2[N(SiMe2CH2PPri2)2] and the dicarbonyl derivative Zr(η5-C5H5)(CO)2[N(SiMe2CH2PPri2)2]. The bis(tetrahydroborate) undergoes a further slow reaction with CO to generate a zirconium−formyl complex in which the formyl unit is stabilized by phosphine coordination; in other words, electron transfer in tandem with hydride migratory insertion have been used to reduce CO. The structure of the formyl−ylide species Zr(η5-C5H5)(BH4)(HCOPPri2CH2SiMe2)N(SiMe2CH2PPri2BH3) was determined by both solution (NMR spectroscopy) and solid-state (X-ray crystallography) methods. Not only does one end of the tridentate amido−diphosphine ligand bind to the formyl carbon but the other phosphine donor is coordinated to a BH3 molecule. Presumably, it is this latter interaction that initially frees up a reactive Zr−H bond that subsequently undergoes migratory insertion with CO to generate the formyl unit.
COMPUTATIONAL MODELING TO ASSESS TOTAL KNEE ARTHROPLASTY DESIGN PARAMETERS (2008)

At present, computational modeling has not been utilized as a design tool for total knee replacement (TKR). Also, classifying a new design as successful usually requires many years of long-term clinical follow-up studies. Computational modeling presents an opportunity to contribute to implant design evaluations and prediction of long-term success, during the early stages of the implant design process. The purpose of this study was to construct a computational model that will determine and compare in vivo dynamic forces and torques of the non implanted and implanted knees. It is hypothesized that this model will provide valuable information pertaining to post-implantation boundary conditions during the design phase. A three-dimensional (3-D), inverse dynamics model of the human lower limb was created. System differential equations were derived for the human lower extremity using Kane’s theory of dynamics.Input kinematics were obtained for five normal knees and five posterior stabilized TKR, determined while subjects performed deep knee bend while under fluoroscopic surveillance. Musculo tendinous units were assumed to act along straight line segments, and ligamentous units were represented by nonlinear elastic elements. Knee kinetics were calculated and compared fo reach group and a comparison was conducted. Kinetics were much more variable for the TKR group, and tibiofemoral contact forces were on average higher than the normal group: 2.47 times body weight (BW) and 2.21 BW, respectively. Increased posterior femoral rollback lead to lower axial contact forces and lower quadriceps forces in both groups. Force patterns were very sensitive to input patient specific kinematics. The predicted tibio femoral forces were higher in TKR subjects, which is consistent with current clinical knowledge. Force patterns for the normal subjects were more consistent than those forthe TKR subjects, which was primarily attributed to the greater variance in kinematics for the TKR subjects. This study represents a first step in constructing a design facilitation tool for TKR technology. Successful designs will be determined by producing kinetic patterns most similar to normal knee patterns.
Quantum state tomography with a single measurement setup (2017)

The field of quantum information relies on the crucial issue of characterizing quantum states from measurements. This is performed through a process called quantum state tomography (QST). However, QST requires a large number of measurements, each derived from a different physical observable corresponding to a different experimental setup. Changing the setup results in unwanted changes to the data, prolongs the measurement, and impairs assumptions made about noise. Here, we propose to overcome these drawbacks by performing QST with a single observable. A single observable can often be realized by a single setup, thereby considerably reducing the experimental effort. However, the information contained in a single observable is insufficient for full QST. To overcome the lack of sufficient measurements in a single observable, we increase the system dimension by adding an ancilla that couples to the information in the system and exploit the fact that the sought state is often close to a pure state. We demonstrate our approach on multiphoton states by recovering structured quantum states from a single observable in a single experimental setup.
High Performance Poly(styrene-b-diene-b-styrene) Triblock Copolymers from a Hydrocarbon-Soluble and Additive-Free Dicarbanionic Initiator (2006)

A new hydrocarbon-soluble (additive-free) dicarbanionic organolithium initiator, obtained by a simple halogen-lithium exchange reaction (Gilman's reaction) from a diarylhalide containing a side C15 alkyl chain, has been designed and used to initiate the anionic polymerization of butadiene and styrene. The dilithiated species formed afford well-defined poly(styrene-b-butadiene-b-styrene) (SBS) triblock copolymers with a high percentage of 1,4-microstructure polybutadiene (91%) and excellent mechanical properties, such as ultimate tensile strength higher than 30 MPa and elongation at a break of 1000%. This represents a breakthrough in the synthesis of SBS polymers, one of the most used thermoplastic elastomers.
Bronchoalveolar lavage fluid cytokine profiles in neuroendocrine cell hyperplasia of infancy and follicular bronchiolitis (2013)

BALF cytokine and cellular profiles differed between NEHI, FB, CF and DC subjects. This pilot data suggests different and distinguishing inflammatory responses in the airway, with the least inflammatory being NEHI. These data could have diagnostic implications.
Comparative performance of multiplex salivary and commercially available serologic assays to detect SARS-CoV-2 IgG and neutralization titers (2021)

Oral fluid (hereafter saliva) offers a non-invasive sampling method for the detection of SARS-CoV-2 antibodies. However, data comparing performance of salivary tests against commercially-available serologic and neutralizing antibody (nAb) assays are lacking. This study compared the performance of a multiplex salivary SARS-CoV-2 IgG assay targeting antibodies to nucleocapsid (N), receptor binding domain (RBD) and spike (S) antigens to three commercially-available SARS-CoV-2 serology enzyme immunoassays (EIAs) (Ortho Vitros, Euroimmun, and BioRad) and nAb. Paired saliva and plasma samples were collected from 101 eligible COVID-19 convalescent plasma (CCP) donors >14 days since PCR+ confirmed diagnosis. Concordance was evaluated using positive (PPA) and negative (NPA) percent agreement, overall percent agreement (PA), and Cohen kappa coefficient. The range between salivary and plasma EIAs for SARS-CoV-2-specific N was PPA: 54.4-92.1% and NPA: 69.2-91.7%, for RBD was PPA: 89.9-100% and NPA: 50.0-84.6%, and for S was PPA: 50.6-96.6% and NPA: 50.0-100%. Compared to a plasma nAb assay, the multiplex salivary assay PPA ranged from 62.3% (N) and 98.6% (RBD) and NPA ranged from 18.8% (RBD) to 96.9% (S). Combinations of N, RBD, and S and a summary algorithmic index of all three (N/RBD/S) in saliva produced ranges of PPA: 87.6-98.9% and NPA: 50-91.7% with the three EIAs and ranges of PPA: 88.4-98.6% and NPA: 21.9-34.4% with the nAb assay. A multiplex salivary SARS-CoV-2 IgG assay demonstrated comparable performance to three commercially-available plasma EIAs and a nAb assay, and may be a viable alternative to assist in screening CCP donors and monitoring population-based seroprevalence and vaccine antibody response.
Modelling metholodology for physiology and medicine (2001)

Modelling Methodology for Physiology and Medicine offers a unique approach and an unprecedented range of coverage of the state-of-the-art, advanced modelling methodology that is widely applicable to physiology and medicine. The book opens with a clear and integrated treatment of advanced methodology for developing mathematical models of physiology and medical systems. Readers are then shown how to apply this methodology beneficially to real-world problems in physiology and medicine, such as circulation and respiration. It builds upon and enhances the readers existing knowledge of modelling methodology and practice. The editors are internationally renowned leaders in their respective fields.
폐기물매립장 침출수내 미생물군집 구조 해석을 위한 T-RFLP의 활용 (2010)

폐기물매립장의 안정화에는 미생물이 중요한 역할을 수행한다. 폐기물매립장에서 미생물군집 변화 모니터링에 말단 제한절편다형성(Terminal Restriction Fragment Length Polymorphism; T-RFLP)법의 활용 가능성을 평가하고자 박테리아의 16S rDNA 서열에 기초한 T-RFLP법으로 4개의 폐기물매립장 내부에서 채취한 침출수의 미생물군집 구조를 조사하였다. T-RFLP법을 사용하여 해석한 침출수 내 우점 미생물군집 구조와 일반적으로 널리 사용되고 있는 16S rDNA 클론 해석법에 의한 우점 미생물군집구조는 유사하였다. 또한, T-RFLP법을 이용하여 폐기물매립장의 구조, 매립 폐기물 종류, 운영기간이 다른 폐기물매립장 침출수의 우점 미생물군집 구조가 서로 다르게 나타나는 것을 확인 할 수 있었다. 따라서 T-RFLP법을 사용하여 폐기물매립장 침출수내 미생물군집 구조를 장기적으로 모니터링 한다면 많은 비용과 시간이 소요되는 클론해석법의 반복적인 수행 없이도 비교적 간단하게 폐기물매립장의 안정화 정도를 평가할 수 있을 것으로 기대한다.
Synthesis and Bioconversions of Notoamide T: A Biosynthetic Precursor to Stephacidin A and Notoamide B (2012)

In an effort to further elucidate the biogenesis of the stephacidin and notoamide families of natural products, notoamide T has been identified as the likely precursor to stephacidin A. The total synthesis of notoamide T is described along with it is C-6-epimer, 6-epi-notoamide T. The chemical conversion of stephacidin A to notoamide T by reductive ring opening is described as well as the oxidative conversion of notoamide T to stephacidin A. Furthermore, [(13)C](2)-notoamide T was synthesized and provided to Aspergillus versicolor and Aspergillus sp. MF297-2, in which significant incorporation was observed in the advanced metabolite, notoamide B.
Size sorting of floating spheres based on Marangoni forces in evaporating droplets (2013)

The high throughput size sorting of particles in liquid suspensions is of interest for a variety of microanalytical and micromanufacturing applications. Hollow glass cenospheres of various diameters ranging from 5 to 200 µm are sorted according to size by evaporation of isopropyl alcohol droplets on an unpatterned glass substrate. By raising the temperature of the glass substrate, a stable Marangoni convection is developed inside the droplet. At a substrate temperature of 55 °C, more of the larger spheres (150–200 µm) are deposited near the droplet center, but smaller spheres <50 µm are found everywhere throughout the dried region. Better sorting is observed when the temperature of the substrate is above the boiling point of the liquid. When the substrate temperature is 85 °C, higher than the boiling point of IPA, most of the spheres <50 µm are transported close to the droplet edge. In the center of the dried pattern obtained from a 0.5 µl droplet, the spheres with >150 µm diameter outnumber those with <50 µm diameter by 6×. The deposited spheres remain attached to the substrate surface when dry. The self-assembled nature of this drying pattern results in size sorting.
Measurements of angular distance and momentum ratio distributions in three-jet and $${\text {Z}}$$ + two-jet final states in $${\text {p}}{\text {p}}$$ collisions (2021)

Collinear (small-angle) and large-angle, as well as soft and hard radiations are investigated in three-jet and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mtext>Z</mml:mtext></mml:math> + two-jet events collected in proton-proton collisions at the LHC. The normalized production cross sections are measured as a function of the ratio of transverse momenta of two jets and their angular separation. The measurements in the three-jet and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mtext>Z</mml:mtext></mml:math> + two-jet events are based on data collected at a center-of-mass energy of 8 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mspace></mml:mspace> <mml:mtext>TeV</mml:mtext></mml:mrow> </mml:math> , corresponding to an integrated luminosity of 19.8 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mspace></mml:mspace> <mml:msup><mml:mtext>fb</mml:mtext> <mml:mrow><mml:mo>-</mml:mo> <mml:mn>1</mml:mn></mml:mrow> </mml:msup> </mml:mrow> </mml:math> . The <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mtext>Z</mml:mtext></mml:math> + two-jet events are reconstructed in the dimuon decay channel of the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mtext>Z</mml:mtext></mml:math> boson. The three-jet measurement is extended to include <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow><mml:msqrt><mml:mi>s</mml:mi></mml:msqrt> <mml:mo>=</mml:mo> <mml:mn>13</mml:mn> <mml:mspace></mml:mspace> <mml:mtext>TeV</mml:mtext></mml:mrow> </mml:math> data corresponding to an integrated luminosity of 2.3 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mspace></mml:mspace> <mml:msup><mml:mtext>fb</mml:mtext> <mml:mrow><mml:mo>-</mml:mo> <mml:mn>1</mml:mn></mml:mrow> </mml:msup> </mml:mrow> </mml:math> . The results are compared to predictions from event generators that include parton showers, multiple parton interactions, and hadronization. The collinear and soft regions are in general well described by parton showers, whereas the regions of large angular separation are often best described by calculations using higher-order matrix elements.