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TetraBASE: A Side Chain-Independent Statistical Energy for Designing Realistically Packed Protein Backbones

JOURNAL OF CHEMICAL INFORMATION AND MODELING 2018年第2期58卷 430-442页

作者： Chu, Huanyu Liu, Haiyan Univ Sci & Technol China Sch Life Sci Hefei 230027 Anhui Peoples R China Hefei Natl Lab Phys Sci Microscales Hefei 230027 Anhui Peoples R China Collaborat Innovat Ctr Chem Life Sci Hefei 230027 Anhui Peoples R China

To construct backbone structures of high designability is a primary aspect of computational protein design. We report here a side chain-independent statistical energy that aims at realistic modeling of through-space packing of polypeptide backbones. To mitigate the lack of explicit amino acid side chains, the model treats the interbackbone site packing as being dependent on peptide local conformation. In addition, new variables suitable for statistical analysis, one for relative orientation and another for distance, have been introduced to represent the intersite geometry based on the asymmetrical tetrahedron organization of distinct chemical groups surrounding the C alpha-carbon atoms. The resulting tetrahedron-based backbone statistical energy (tetraBASE) model has been used to optimize the tertiary organizations of secondary structure elements (SSEs) of designated types with Monte Caro simulated annealing, starting from artificial initial configurations. The tetraBASE minimum energy structures can reproduce SSE packing frequently observed in native proteins with atomic root-mean-square deviations of 1-2 angstrom. The model has also been tested by examining the stability of native SSE arrangements under tetraBASE. The results suggest that tetraBASE model can be used to effectively represent interbackbone packing when designing backbone structures without explicitly knowing side chain types.

关键词： Spine streaming simd extensions PACKINGS Energy sources

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Solid-state-ligand-exchange free quantum dot ink-based solar cells with an efficiency of 10.9%

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ENERGY & ENVIRONMENTAL SCIENCE 2018年第6期11卷 1603-1609页

作者： Aqoma, Havid Jang, Sung-Yeon Kookmin Univ Dept Chem 77 Jeongneung Ro Seoul 136702 South Korea

While colloidal quantum dot based solar cells (CQDSCs) have recently achieved power conversion efficiencies (PCE) up to 11.3%, the CQD active layers are fabricated almost exclusively by a combined process of in situ solid-state ligand exchange (SSE) with multiple layer-by-layer (LbL) deposition, which has been a major obstacle to high-throughput processing. In this work, we developed, for the first time, high-efficiency CQDSCs without using either the SSE or LbL technique. The fabrication of n-p quantum dot junctions by SSE-free direct coating was achieved using n-type CQD ink and p-type CQD ink. The ink based devices achieved a PCE of approximate to 11%, which is comparable to the current state-of-the-art performance. The CQD inks enabled, for the first time, use of the doctor-blade coating method for device fabrication. Notably, the PCE of the bladed CQDSCs was remarkably high, at >10%, which suggests its potential use in other industrially friendly processes.

关键词： solar cells LAWRENCE BERKELEY LABORATORY Ink Group technology Quantum dots streaming simd extensions colloidal quantum dot

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The early Quaternary North Sea Basin

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JOURNAL OF THE GEOLOGICAL SOCIETY 2018年第2期175卷 275-290页

作者： Lamb, Rachel M. Harding, Rachel Huuse, Mads Stewart, Margaret Brocklehurst, Simon H. Univ Manchester Sch Earth & Environm Sci Oxford Rd Manchester M13 9PL Lancs England British Geol Survey Lyell Ctr Res Ave South Edinburgh EH14 4AP Midlothian Scotland

The onset of the Quaternary (2.58 Ma) corresponds to significant paleo-environmental events, such as the intensification and southward extension of Northern Hemisphere glaciation. In the North Sea Basin a significant late Cenozoic succession has been identified as a high-resolution archive of paleo-environmental changes during the Pliocene and Pleistocene. However, the identification of the base of the Quaternary has been a long-standing issue owing to lack of stratigraphic calibration. This study incorporates continuous, regional 3D seismic data with high-quality chronostratigraphic markers to map the base-Quaternary surface at high resolution across the entire North Sea. Depth conversion, backstripping, seismic geomorphology and sedimentation rate calculations are integrated to analyse the paleogeographical evolution of the North Sea Basin and its infill of c. 83 x 10(3) km(3) of northward prograding marine to deltaic sediments. The basin is 600 km long from SSE to NNW and largely localized above residual topography of the Mesozoic graben system. During the earliest Quaternary (2.58 - 2.35 Ma) paleo-water depths were c. 300 +/- 50 m and solid sedimentation rates (calculated from 0% porosity) c. 32 km(3) ka(-1). The base-Quaternary provides an important marker for further studies of the changing environment of the Quaternary of NW Europe as well as resource and shallow geohazard analysis.

关键词： Northern Hemisphere North Sea Pliocene rate of settlement streaming simd extensions Quaternary

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Enhanced spin transport in a ferrite having distributed energy barriers for exchange bias

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JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 2019年 492卷 165644-000页

作者： Mallick, Kingshuk Wagh, Aditya A. Kumar, P. S. Anil Indian Inst Sci Phys Dept Bangalore 560012 Karnataka India

We observe an exchange bias at low temperatures in polycrystalline ferrimagnetic MgFe2O4 (MFO) films grown on Si(100), emerging from Antiferromagnetic (AFM)-like interactions at defect sites, concentrated predominantly at the grain boundaries. In this report, we show it is possible to utilize these AFM interactions to get enhanced spin transport utilizing the spin Seebeck effect (SSE). The temperature dependence of the SSE signal in two films with different defect densities allowed us to identify a unique temperature window for both films where an enhanced SSE signal was observed. Such enhancement has been reported in different Ferromagnet (FM)/AFM bilayer systems, but its observation in a single layer hosting both FM-AFM interactions makes our results attractive. Temperature dependent SQUID magnetometry revealed two distinct regions of strong and weak coupling for the FM-AFM interactions. The weak coupling region is characterized by a distribution of AFM energy barriers (Delta E), which can modify the spin conductance across the FM-AFM boundary and hence, affect the spin transport. Indeed, we find that the same functional form fits both the Delta E distribution and the SSE temperature evolution for both films. This study should aid in the understanding of SSE in the large class of polycrystalline materials with inherent growth induced defect densities and illustrate the significance of magnetically disordered phases in spin transport.

关键词： transport weak coupling distributed energy resources Energy barrier Spin Ferrites streaming simd extensions Films polycrystalline materials

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Piloting the Use of Smartphones, Reminders, and Accountability Partners to Promote Skin Self-Examinations in Patients with Total Body Photography: A Randomized Controlled Trial

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AMERICAN JOURNAL OF CLINICAL DERMATOLOGY 2018年第5期19卷 779-785页

作者： Marek, Andrew J. Chu, Emily Y. Ming, Michael E. Khan, Zeeshan A. Kovarik, Carrie L. Johns Hopkins Sch Med Dept Dermatol Baltimore MD 21205 USA MedStar Harbor Hosp Dept Med Baltimore MD 21225 USA Univ Penn Dept Dermatol Perelman Sch Med Philadelphia PA 19104 USA Rowan Univ Sch Osteopath Med Dept Med Stratford NJ USA

ObjectiveThe aim of this study was to evaluate the use of a mobile application (app) in patients already using total body photography (TBP) to increase skin self-examination (SSE) rates and pilot the effectiveness of examination reminders and accountability *** controlled trial with computer generated randomization table to allocate *** of Pennsylvania pigmented lesion ***69 patients aged 18years or older with an iPhone/iPad, who were already in possession of TBP *** mobile app loaded with digital TBP photos for all participants, and either (1) the mobile app only, (2) skin examination reminders, (3) an accountability partner, or (4) reminders and an accountability *** Outcome MeasureChange in SSE rates as assessed by enrollment and end-of-study surveys 6months *** one patients completed informed consent, however 12 patients did not complete trial enrollment procedures due to device incompatibility, leaving 69 patients who were randomized and analyzed [mean age 54.3years, standard deviation 13.9). SSE rates increased significantly from 58% at baseline to 83% at 6months (odds ratio 2.64, 95% confidence interval 1.20-4.09), with no difference among the intervention groups. The group with examination reminders alone had the highest (94%) overall satisfaction, and the group with accountability partners alone accounted for the lowest (71%).ConclusionA mobile app alone, or with reminders and/or accountability partners, was found to be an effective tool that can help to increase SSE rates. Skin examination reminders may help provide a better overall experience for a subset of *** *** Identifier: NCT02520622.

关键词： tributyl phosphate Accountability Examination of skin streaming simd extensions Mobile Applications skin Patients

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First harmonic measurements of the spin Seebeck effect

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APPLIED PHYSICS LETTERS 2018年第20期113卷 202403-202403页

作者： Chen, Yizhang Roy, Debangsu Cogulu, Egecan Chang, Houchen Wu, Mingzhong Kent, Andrew D. NYU Dept Phys Ctr Quantum Phenomena 4 Washington Pl New York NY 10003 USA Colorado State Univ Dept Phys Ft Collins CO 80523 USA

We present measurements of the spin Seebeck effect (SSE) by a technique that combines alternating currents (AC) and direct currents (DC). The method is applied to a ferrimagnetic insulator/heavy metal bilayer, Y3Fe5O12 (YIG)/Pt. Typically, SSE measurements use an AC current to produce an alternating temperature gradient and measure the voltage generated by the inverse spin-Hall effect in the heavy metal at twice the AC frequency. Here, we show that when Joule heating is associated with AC and DC bias currents, the SSE response occurs at the frequency of the AC current drive and can be larger than the second harmonic SSE response. We compare the first and second harmonic responses and show that they are consistent with the SSE. The field dependence of the voltage response is used to distinguish between the damping-like and field-like torques. This method can be used to explore nonlinear thermoelectric effects and spin dynamics induced by temperature gradients. Published by AIP Publishing.

关键词： Seebeck effect Field Dependence Resistance heating spin dynamics ALTERNATING CURRENT VOLTAGE streaming simd extensions AC frequency second harmonics temperature gradients

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Hydrogenated carbon nanotube-based spin caloritronics

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PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017年第32期19卷 21507-21513页

作者： Zeng, Hong-Li Guo, Yan-Dong Yan, Xiao-Hong Zhou, Jie Nanjing Univ Posts & Telecommun Coll Nat Sci Nanjing 210046 Jiangsu Peoples R China Key Lab Radio Frequency & Micronano Elect Jiangsu Nanjing 210023 Jiangsu Peoples R China Nanjing Univ Posts & Telecommun Coll Elect Sci & Engn Nanjing 210046 Jiangsu Peoples R China Nanjing Univ Posts & Telecommun Coll Sci Nanjing 210046 Jiangsu Peoples R China

Spin caloritronics has drawn much attention as it combines thermoelectrics and spintronics together. Carbon-based structures, such as graphene, have been found to exhibit different kinds of spin caloritronic features. However, a study of spin caloritronics in carbon nanotubes (CNTs) is still lacking. Using first-principles calculations, we investigate the spin-Seebeck effect (SSE) in partially hydrogenated CNTs. It is found that linear hydrogenation could make CNTs acquire magnetism and exhibit the spin-Seebeck effect. Moreover, an odd-even effect of the SSE is observed, where the even cases could be used as spin-Seebeck diodes. Further analysis shows that, it is induced by the difference of band structures, where the band structure of a tube is a combination of that of graphene-nanoribbon parts "divided'' by hydrogenation. This mechanism could be extended to nanotubes with different diameters, showing great application potential. We believe that our results are very useful for the development of nanotube-based spin caloritronic devices.

关键词： Carbon Nanotubes graphene Magnetism Band structure Nanotubes Carbon Spin streaming simd extensions Hydrogenation center-notch tensile specimen

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Prediction of Clinically Relevant Herb-Drug Clearance Interactions Using Sandwich-Cultured Human Hepatocytes: Schisandra spp. Case Study

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DRUG METABOLISM AND DISPOSITION 2017年第9期45卷 1019-1026页

作者： Jackson, Jonathan P. Freeman, Kimberly M. Friley, Weslyn W. Herman, Ashley G. Black, Christopher B. Brouwer, Kenneth R. Roe, Amy L. Qualyst Transporter Solut 2810 Meridian PkwySuite 100 Durham NC 27713 USA Procter & Gamble Cincinnati OH USA

The Schisandraceae family is reported to have a range of pharmacological activities, including anti-inflammatory effects. As with all herbal preparations, extracts of Schisandra species are mixtures composed of >50 lignans, especially schizandrins, deoxyschizandrins, and gomisins. In China, Schisandra sphenanthera extract (SSE) is often coadministered with immunosuppressant treatment of transplant recipients. In cases of coadministration, the potential for herb-drug interactions (HDIs) increases. Clinical studies have been used to assess HDI potential of SSE. Results demonstrated that chronic SSE administration reduced midazolam (MDZ) clearance by 52% in healthy volunteers. Although clinical studies are definitive and considered the "gold standard," these studies are impractical for routine HDI assessments. Alternatively, in vitro strategies can be used to reduce the need for clinical studies. Transporter-certified sandwich-cultured human hepatocytes (SCHHs) provide a fully integrated hepatic cell system that maintains drug clearance pathways (metabolism and transport) and key regulatory pathways constitutive active/androstane receptor and pregnane X receptor (CAR/PXR) necessary for quantitative assessment of HDI potential. Mechanistic studies conducted in SCHHs demonstrated that SSE and the more commonly used dietary supplement Schisandra chinensis extract (SCE) inhibited CYP3A4/5-mediated metabolism and induced CYP3A4 mRNA in a dose-dependent manner. SSE and SCE reduced MDZ clearance to 0.577- and 0.599-fold of solvent control, respectively, in chronically exposed SCHHs. These in vitro results agreed with SSE clinical findings and predicted a similar in vivo HDI effect with SCE exposure. These findings support the use of an SCHH system that maintains transport, metabolic, and regulatory functionality for routine HDI assessments to predict clinically relevant clearance interactions.

关键词： Hepatocytes Plant Preparations Clinical Study hard disk interface human development streaming simd extensions Transplant Recipient Schisandra

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Supramolecular stereoelectronic effect in hemiketals

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MENDELEEV COMMUNICATIONS 2017年第6期27卷 595-598页

作者： Panova, Maria V. Medvedev, Michael G. Bushmarinov, Ivan S. Ananyev, Ivan V. Lyssenko, Konstantin A. Russian Acad Sci ND Zelinsky Inst Organ Chem Moscow 119991 Russia Russian Acad Sci ND Nesmeyanov Inst Organoelement Cpds Moscow 119991 Russia

Hemiketals are important targets for crystal prediction and molecular modeling. The supramolecular stereoelectronic effect (SSE) recently found in carboxylic acid associates occurs in hemiketals: the presence and nature of an H-bond acceptor affect the conformational preference of hemiketals. To provide a structural basis for the multitude of biological roles played by hemiketal-containing structures, it is important to accurately model their spatial and dynamic properties, so the SSE in hemiketals should be explicitly implemented in future force fields.

关键词： field theory (physics) Carboxylic Acids Nature Stereoelectronic effect molecular model supramolecular hydrogen bonds streaming simd extensions dynamic characteristics

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Theorizing Foreshadowed Death Narratives: Examining the Impact of Character Death on Narrative Processing and Skin Self-Exam Intentions

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JOURNAL OF HEALTH COMMUNICATION 2017年第1期22卷 84-93页

作者： Jensen, Jakob D. Yale, Robert N. Krakow, Melinda John, Kevin K. King, Andy J. Univ Utah Dept Commun 2618 LNCO255 South Cent Campus Dr Salt Lake City UT 84112 USA Univ Dallas Satish & Yasmin Gupta Coll Business Dallas TX USA NCI Bethesda MD 20892 USA Brigham Young Univ Sch Commun Provo UT 84602 USA Texas Tech Univ Dept Publ Relat Lubbock TX 79409 USA

Narratives are common in health campaigns and interventions, with many depicting individuals battling a particular illness or disease. Past research has focused primarily on the form and effects of survivor stories, but considerably less attention has been devoted to stories in which 1 or more of the central characters passes away. The goal of the current study was to compare the relative persuasive impact of survivor and death narratives in influencing skin prevention behaviors and to test narrative mediators that might explicate underlying mechanisms of effect. To that end, adults (N=635, M age=32.43 [SD =11.23]) were randdomly assigned to 1 of 6 narrative intervention conditions in an online message experiment. Participants read 1 of 2 stories about a person with melanoma (Rusty or Diane) that was manipulated as a narrative depicting the survival, death, or foreshadowed death of the main character. Foreshaowed death narratives increased intentions to perform a skin self-exam (SSE), a relationship that was mediated by narrative transportation and perceived SSE benefits. The results support the central postulate of narrative transportation theory and the utility of using foreshadowed death narratives in communication-based interventions designed to increase SSE frequency.

关键词： Intervention drift theory Diane epidermis (animal) streaming simd extensions Survivors skin Health Promotion

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