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X M Zhou, X Lu, X G Chen, Y M Meng
The theory of "Xiang Qi" (inspecting Qi or inspecting pneumata) is an important method of TCM inspection.It has important value in clinical diagnosis.The theoretical framework of "Xiang Qi" has been formed from the Huangdi Neijing ( The Yellow Emperor ' s Classic of Medicine )《》. The many ideas were improved and developed in many dynasties such as Sui, Tang, Song, Jin and Yuan. Especially the theory of "Xiang Qi" has been inherited and applied in Ming and Qing dynasties, the theory of "Xiang Qi" became an important diagnostic method for the clinical practice...
May 28, 2018: Zhonghua Yi Shi za Zhi, Chinese Journal of Medical History
Martin T Stiebritz, Yilin Hu
Metalloproteins are challenging objects if we want to investigate their chemical reactivity with theoretical approaches such as density functional theory (DFT). The complexity of these biomolecules often requires us to find a compromise between accuracy and feasibility, one that is tailored to the questions we set out to answer. In this chapter, we discuss computational approaches to studying chemical reactions in metalloproteins and how to utilize the information hidden in homologous proteins.
2019: Methods in Molecular Biology
Jae-Hun Jeoung, Berta M Martins, Holger Dobbek
Carbon monoxide dehydrogenases (CODHs) are central players in the biogeochemical carbon monoxide (CO) cycle and have been extensively studied from the ecological level to the structural/molecular level. Of the two types of CODHs, the oxygen-tolerant CODHs use a bimetallic [CuSMo(=O)OH] center connected to the protein via a pyranopterin cofactor, whereas the oxygen-sensitive CODHs contain a [NiFe4 S4 -OHx ]-cluster. Despite the fact that we have a basic understanding of how both types of CODHs use distinct active sites to catalyze the oxidation of CO with water to CO2 , two protons, and two electrons (a reversible reaction in the cases of the oxygen-sensitive CODHs), many questions remain unanswered, especially concerning the electronic structures of the intermediate states...
2019: Methods in Molecular Biology
Brecht Polspoel, Maaike Vandermosten, Bert De Smedt
Connectivity between brain regions is integral to efficient complex cognitive processing, making the study of white matter pathways in clarifying the neural mechanisms of individual differences in arithmetic abilities critical. This white matter connectivity underlying arithmetic has only been investigated through classic diffusion tensor imaging, which, due to methodological limitations, might lead to an oversimplification of the underlying anatomy. More complex non-tensor models, such as spherical deconvolution, however, allow a much more fine-grained delineation of the underlying brain anatomy...
October 13, 2018: Brain Structure & Function
Mauro Loi, Vanessa Di Cataldo, Giulio Francolini, Pierluigi Bonomo, Laura Masi, Gabriele Simontacchi, Beatrice Detti, Daniela Greto, Isacco Desideri, Lorenzo Livi
BACKGROUND: Stereotactic body radiotherapy (SBRT) emerged as a treatment option in oligometastatic (≤3 metastases) patients experiencing lymph node relapse from treated prostate cancer. No recommendations are available concerning dose schedule, and available studies report the use of multiple-fraction regimens due to theoretical lower toxicity and higher cumulative dose delivered to the target. The aim of the present study was to evaluate the safety and efficacy of a dose-intensive, single-fraction SBRT regimen...
October 13, 2018: Oncology Research and Treatment
P Baldi, P Sadowski
Learning in physical neural systems must rely on learning rules that are local in both space and time. Optimal learning in deep neural architectures requires that non-local information be available to the deep synapses. Thus, in general, optimal learning in physical neural systems requires the presence of a deep learning channel to communicate non-local information to deep synapses, in a direction opposite to the forward propagation of the activities. Theoretical arguments suggest that for circular autoencoders, an important class of neural architectures where the output layer is identical to the input layer, alternative algorithms may exist that enable local learning without the need for additional learning channels, by using the forward activation channel as the deep learning channel...
September 27, 2018: Neural Networks: the Official Journal of the International Neural Network Society
Francisco Bosch-Reig, Antonio Doménech-Carbó
A theoretical model to determine the concentration of an analyte in the presence of unknown interferents using spectral-type data is described. The method involves absorbance measurements at three wavelengths and the calculation of specific absorbances yielding a hyperbolic relationship between absorbance ratios and analyte concentrations. The concentration of the analyte of known spectrum can be determined in the presence of an interferent or mixture of interferents of unknown concentration(s) and spectra can be determined combining data for different sets of wavelengths...
October 4, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Bijun Cheng, Jing Lu, Tianjiao Li, Zhuoqun Meng, Meitong Liu, Maocheng Sun, Shuang Guan
As a common food processing pollutant, 1,3-Dichloro-2-propanol can be found in foodstuffs, especially in soup spices and instant soups. Mounting researchers have unfolded the relation between 1,3-DCP and various diseases. Autophagy is a process of self-regulation and defects in autophagy have been bound up with multifarious human pathologies and metabolic diseases. Here, we explored the effects of 1,3-DCP on autophagy and traced the molecular mechanism. Our results demonstrated that 1,3-DCP dose-dependently inhibited autophagy...
October 11, 2018: Food and Chemical Toxicology
Shiyu Long, Huipeng Yao, Qi Wu, Guoling Li
By using DNA Star, CUSP of EMBOSS, Codon W and IBM SPSS Statistics, nucleotide composition and codon usage pattern of 115 genes are researched in 37 BAVs. It shows that the composition of all genes prefers to AU, compared to CG, and for most of genes, the order is A, U, G and C in the virus. The ENC-values of the genes are slightly high which shows the weak codon bias, in which the codon bias of VP9 gene is the highest. The codon usage pattern of 12 different genes is different and related to their composition, their function or their host...
October 11, 2018: Virus Research
Loic Yengo, Peter M Visscher
Mate choice through direct assortment on heritable traits, assortative mating (AM), is predicted in theory to inflate the genetic variance in a population and the correlation between relatives. Here, we revisit the theory of AM, first established in the landmark 1918 paper from RA Fisher, and provide new theory and analytical results. In particular, we shed light on inconsistencies in the literature regarding the correlation between double first cousins under AM and provide a solution. We derive new theory for AM due to X-chromosome loci...
October 11, 2018: Theoretical Population Biology
Xi-Sheng Zhan, Ling-Li Cheng, Jie Wu, Qing-Sheng Yang, Tao Han
The optimal modified performance of the multi-input multi-output (MIMO) networked control systems (NCSs) with encoding-decoding, channel noise in the forward channel and packet dropouts, quantization in the feedback channel is investigated in this paper. A new and efficient tracking performance index for the NCSs is presented which prevents variations in the tracking error where there is no integrator in the plant. The optimal modified performance is obtained by the method of coprime factorization and partial fraction...
October 4, 2018: ISA Transactions
A Makady, A van Veelen, A de Boer, H Hillege, O H Klungel, W Goettsch
BACKGROUND: Conditional financing (CF) of expensive hospital drugs was applied in the Netherlands between 2006 and 2012; a 4-year coverage with evidence development (CED) framework for expensive hospital drugs. This study aims to evaluate the CF framework, focusing on Health Technology Assessment (HTA) procedures. METHODS: Using a standardised data extraction form, researchers independently extracted information on procedural, methodological and decision-making aspects from HTA reports of drugs selected for CF...
September 28, 2018: Health Policy
L R Buschle, T Kampf, F T Kurz, V J F Sturm, M Pham, H-P Schlemmer, C H Ziener
Quantitative susceptibility mapping provides a measure for the local susceptibility within a voxel in magnetic resonance imaging (MRI). So far, theoretical and numerical studies focus on the assumption of a constant susceptibility inside each MR voxel. For blood vessel networks, however, susceptibility differences between blood and surrounding tissue occur on a much smaller length scale than the typical voxel size in routine MRI. In this work, the dependency of the quantitative susceptibility value on vessel size and voxel size is analyzed...
October 10, 2018: Zeitschrift Für Medizinische Physik
Vyacheslav R Karolis, Mikhail Grinyaev, Andreea Epure, Vyacheslav Tsoy, Ebba Du Rietz, Michael J Banissy, Marinella Cappelletti, Yulia Kovas
Theoretical accounts of the visual number sense (VNS), i.e., an ability to discriminate approximate numerosities, remain controversial. A proposal that the VNS represents a process of numerosity extraction, leading to an abstract number representation in the brain, has been challenged by the view that the VNS is non-numerical in its essence and amounts to a weighted integration of continuous magnitude features that typically change with numerosity. In the present study, using two-alternative forced-choice paradigm, we aimed to distinguish between these proposals by probing brain areas implicated in the VNS with transcranial random noise stimulation (tRNS)...
September 10, 2018: Cortex; a Journal Devoted to the Study of the Nervous System and Behavior
Iker León, Fernando Ruipérez, Jesus M Ugalde, Lai-Sheng Wang
We report an investigation of a series of auropolyynes, Au-(C≡C) n -Au- ( n = 1-3), using high-resolution photoelectron imaging and ab initio calculations. Vibrationally resolved photoelectron spectra are obtained, allowing the electron affinities of Au-(C≡C) n -Au to be accurately measured as 1.651(1), 1.715(1), and 1.873(1) eV for n = 1-3, respectively. Both the Au-C symmetric stretching and a bending vibrational frequency are observed for each neutral auropolyyne. Theoretical calculations find that the ground state of Au2 C2 - has a linear acetylenic Au-C≡C-Au- structure, whereas the asymmetric Au-Au-C≡C- structure is a low-lying isomer...
October 14, 2018: Journal of Chemical Physics
Chih-Hsuan Chang, Preston G Scrape, David J Nesbitt
High-resolution rotationally resolved spectra of the N-H stretch vibrational mode ( ν 1 ) of jet-cooled ND3 H+ ions are collected and analyzed in a sub-Doppler slit-jet infrared spectrometer. The isotopomeric ammonium ions are generated by proton transfer from H3 + to ND3 in a discharge of an ND3 /H2 gas mixture, whereby the slit jet expansion cools the nascent ND3 H+ ions into lower rotational states. Rotational assignments are confirmed by four-line combination differences that agree to within the spectrometer precision (9 MHz)...
October 14, 2018: Journal of Chemical Physics
Ruaridh Forbes, Alberto De Fanis, Cédric Bomme, Daniel Rolles, Stephen T Pratt, Ivan Powis, Nicholas A Besley, Marc Simon, Saikat Nandi, Aleksandar R Milosavljević, Christophe Nicolas, John D Bozek, Jonathan G Underwood, David M P Holland
Ionization of the I 3d, 4s, and 4p orbitals in methyl iodide (CH3 I) has been studied by using synchrotron radiation to measure the total ion yield and by recording photoelectron spectra with linearly polarized radiation in two polarization orientations. The complete photoelectron spectrum of CH3 I has been recorded at several photon energies, and bands due to the C 1s, I 3d, 4s, 4p, and 4d atomic-like orbitals, as well as the molecular orbitals, have been observed and assigned. In the vicinity of the I 3d5/2 and 3d3/2 ionization thresholds at 626...
October 14, 2018: Journal of Chemical Physics
Christopher Ehlert, Markus Gühr, Peter Saalfrank
Pump-probe near edge X-ray absorption fine structure (PP-NEXAFS) spectra of molecules offer insight into valence-excited states, even if optically dark. In PP-NEXAFS spectroscopy, the molecule is "pumped" by UV or visible light enforcing a valence excitation, followed by an X-ray "probe" exciting core electrons into (now) partially empty valence orbitals. Calculations of PP-NEXAFS have so far been done by costly, correlated wavefunction methods which are not easily applicable to medium-sized or large molecules...
October 14, 2018: Journal of Chemical Physics
Alexis Torres-Carbajal, Victor M Trejos, Luz Adriana Nicasio-Collazo
We present a systematic study of the self-diffusion coefficient for a fluid of particles interacting via the square-well pair potential by means of molecular dynamics simulations in the canonical ( N , V , T ) ensemble. The discrete nature of the interaction potential is modeled by the constant force approximation, and the self-diffusion coefficient is determined for several fluid densities at supercritical thermodynamic states. The dependence of the self-diffusion coefficient on the potential range λ is analyzed in the range of 1...
October 14, 2018: Journal of Chemical Physics
Linus Pithan, Dmitrii Nabok, Caterina Cocchi, Paul Beyer, Giuliano Duva, Joseph Simbrunner, Jonathan Rawle, Chris Nicklin, Peter Schäfer, Claudia Draxl, Frank Schreiber, Stefan Kowarik
We present a combined experimental and theoretical study to solve the unit-cell and molecular arrangement of the tetracene thin film (TF) phase. TF phases, also known as substrate induced phases (SIPs), are polymorphs that exist at interfaces and decisively impact the functionality of organic thin films, e.g., in a transistor channel, but also change the optical spectra due to the different molecular packing. As SIPs only exist in textured ultrathin films, their structure determination remains challenging compared to bulk materials...
October 14, 2018: Journal of Chemical Physics
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