分类： 药物科学 >> 药物设计 提交时间： 2024-02-20
Jin Liu
Yike Gui
Jingxin Rao
Jingjing Sun
Gang Wang
Qun Ren
Ning Qu
Buying Niu
Zhiyi Chen
Xia Sheng
Yitian Wang
Mingyue Zheng
Xutong Li
摘要： Ensuring drug safety in the early stages of drug development is crucial to avoid costly failures in subsequent phases. However, the economic burden associated with detecting drug off-targets and potential side effects through in vitro safety screening and animal testing is substantial. Drug off-target interactions, along with the adverse drug reactions they induce, are significant factors affecting drug safety. To assess the liability of candidate drugs, we developed an artificial intelligence model for the precise prediction of compound off-target interactions, leveraging multi-task graph neural networks. The outcomes of off-target predictions can serve as representations for compounds, enabling the differentiation of drugs under various ATC codes and the classification of compound toxicity. Furthermore, the predicted off-target profiles are employed in ADR enrichment analysis, facilitating the inference of potential ADRs for a drug. Using the withdrawn drug Pergolide as an example, we elucidate the mechanisms underlying ADRs at the target level, contributing to the exploration of the potential clinical relevance of newly predicted off-target interactions. Overall, our work facilitates the early assessment of compound safety/toxicity based on off-target identification, deduces potential ADRs of drugs, and ultimately promotes the secure development of drugs.
分类： 物理学 >> 核物理学 提交时间： 2023-06-27
摘要： In nuclear collisions at RHIC energies, an excess of $\Omega$ hyperons over $\overline{\Omega}$ is observed, indicating that $\Omega$ carries a net baryon number despite $s$ and $\bar{s}$ quarks being produced in pairs. The baryon number in $\Omega$ could have been transported from the incident nuclei and/or acquired and balanced in baryon pair productions associated with other types of anti-hyperons, such as $\overline{\Xi}$. To investigate these two scenarios, we propose to measure correlations between $\Omega$ and $K$, as well as between $\Omega$ and anti-hyperons. We will use two versions, the default and string-melting, of a multiphase transport (AMPT) model to illustrate the correlation method. We will present the $\Omega$-hadron correlations from simulated Au+Au collisions at $\sqrt{s_{NN}} = 7.7$ and 14.6 GeV, and discuss the dependence on collision energy and on the hadronization scheme in these two AMPT versions. These correlations from the AMPT model provide a baseline for experimental exploration of the dynamics of baryon number transport and the effects of baryon number and strangeness conservation in nuclear collisions.
分类： 医学、药学 >> 预防医学与公共卫生学 提交时间： 2023-03-29
William J. Liu
Peipei Liu
Wenwen Lei
Zhiyuan Jia
Xiaozhou He
Weifeng Shi
Yun Tan
Shumei Zou
Gary Wong
Ji Wang
Feng Wang
Gang Wang
Kun Qin
Rongbao Gao
Jie Zhang
Min Li
Wenling Xiao
Yuanyuan Guo
Ziqian Xu
Yingze Zhao
摘要： Emerging in December 2019, coronavirus disease 2019 (COVID-19) eventually became a pandemic and posed a tremendous threat to global public health. However, the origins of SARS-CoV-2, the causative agent of COVID-19, remain to be determined. It has been reported that a certain number of the early case clusters had a contact history with the Huanan Seafood Market. Therefore, surveillance of SARS-CoV-2 within the market is of vital importance. Herein, we presented the SARS-CoV-2 detection results of 1380 samples collected from the environment since 1st Jan and animals since 18th Jan within the market in early 2020. By SARS-CoV-2-specific RT-qPCR, 73 environmental samples tested positive for SARS-CoV-2 and three live viruses were successfully isolated. The viruses from the market shared nucleotide identity of 99.99% to 100% with the human isolate HCoV-19/Wuhan/IVDC-HB-01/2019. The A lineage (8782T and 28144C), as the likely ancestral SARS-CoV-2 lineage, was found in an environmental sample. No virus was detected in the animal swabs covering 18 species of animals in the market. The RNA-seq analysis of SARS-CoV-2 positive/negative environmental samples showed the abundance of different vertebrata genera. In summary, this study provided convincing evidence of the prevalence of SARS-CoV-2 in the Huanan Seafood Market during the early stage of COVID-19 outbreak.
分类： 天文学 >> 天文学 提交时间： 2023-02-19
摘要： A large number of galactic binary systems emit gravitational waves (GW) continuously with frequencies below $\sim$10 mHz. The LISA mission could identify the tens of thousands of binaries over years of observation and will be subject to the confusion noise around 1 mHz yielded by the unresolved sources. Beyond LISA, there are several missions have been proposed to observe GWs in the sub-mHz range where the galactic foreground is expected to be overwhelming the instrumental noises. In this study, we investigate the detectability of sub-mHz GW missions to detect the galactic double white dwarf (DWD) binaries and evaluate the confusion noise produced by the undistinguished DWDs. This confusion noise could also be viewed as a stochastic GW foreground and be effectively observed in the sub-mHz band. The parameter determinations for the modeled foreground are examined by employing different detector sensitivities and population models. By assuming the determined foregrounds could be subtracted from the data, we evaluate the residuals which are expected to have power spectral densities two orders of magnitude lower than the originals data.
分类： 天文学 >> 天文学 提交时间： 2023-02-19
摘要： The space-borne gravitational wave (GW) detectors, LISA and TAIJI, are planned to be launched in the 2030s. The dual detectors with comparable sensitivities will form a network observing GW with significant advantages. In this work, we investigate the three possible LISA-TAIJI networks for the different location and orientation compositions of LISA orbit ($+60^\circ$ inclination and trailing the Earth by $20^\circ$) and alternative TAIJI orbit configurations including TAIJIp ($+60^\circ$ inclination and leading the Earth by $20^\circ$), TAIJIc ($+60^\circ$ inclination and co-located with LISA), TAIJIm ($-60^\circ$ inclination and leading the Earth by $20^\circ$). In the three LISA-TAIJI configurations, the LISA-TAIJIm network shows the best performance on the sky localization and polarization determination for the massive binary system due to their better complementary antenna pattern, and LISA-TAIJIc could achieve the best cross-correlation and observe the stochastic GW background with an optimal sensitivity.
分类： 天文学 >> 天文学 提交时间： 2023-02-19
摘要： We introduce a generic algorithm to determine the time delays and spacecraft (S/C) positions to compose any time-delay interferometry (TDI) channel in the dynamical case and evaluate its sensitivity by using a full numerical method. We select 11 second-generation TDI channels constructed from four approaches and investigate their gravitational wave responses, noise levels, and averaged sensitivities under a numerical LISA orbit. The sensitivities of selected channels are various especially for frequencies lower than 20 mHz. The optimal channel A$_2$ (or equivalently E$_2$) combined from second-generation Michelson TDI channels (X$_1$, X$_2$, and X$_3$) achieves the best sensitivity among the channels, while the Sagnac $\alpha_1$ channel shows the worse sensitivity. Multiple channels show better sensitivities at some characteristic frequencies compared to the fiducial X$_1$ channel. The joint $\mathrm{A_2+E_2+T_2}$ observation not only enhances the sensitivity of the X$_1$ channel by a factor of $\sqrt{2}$ to 2 but also improves the capacity of sky coverage.
分类： 天文学 >> 天文学 提交时间： 2023-02-19
摘要： A large number of galactic binary systems emit gravitational waves (GW) continuously with frequencies below $\sim$10 mHz. The LISA mission could identify the tens of thousands of binaries over years of observation and will be subject to the confusion noise around 1 mHz yielded by the unresolved sources. Beyond LISA, there are several missions have been proposed to observe GWs in the sub-mHz range where the galactic foreground is expected to be overwhelming the instrumental noises. In this study, we investigate the detectability of sub-mHz GW missions to detect the galactic double white dwarf (DWD) binaries and evaluate the confusion noise produced by the undistinguished DWDs. This confusion noise could also be viewed as a stochastic GW foreground and be effectively observed in the sub-mHz band. The parameter determinations for the modeled foreground are examined by employing different detector sensitivities and population models. By assuming the determined foregrounds could be subtracted from the data, we evaluate the residuals which are expected to have power spectral densities two orders of magnitude lower than the originals data.
分类： 光学 >> 量子光学 提交时间： 2023-02-19
摘要： The generation of squeezed light in semiconductor materials opens opportunities for building on-chip devices that are operated at the quantum level. Here we study theoretically a squeezed light source of polariton dark solitons confined in a geometric potential well of semiconductor microcavities in the strong coupling regime. We show that polariton dark solitons of odd and even parities can be created by tuning the potential depth. When driving the potential depth linearly, a bistability of solitons with the two different parities can be induced. Strong intensity squeezing is obtained near the turning point of the bistability due to the large nonlinear interaction, which can be controlled by Feshbach resonance. The phase diagram of the bistability and squeezing of the dark solitons is obtained through large scale numerical calculations. Our study contributes to the current efforts in realizing topological excitations and squeezed light sources with solid-state devices.
分类： 光学 >> 量子光学 提交时间： 2023-02-19
摘要： Topological photonics has received extensive attention from researchers because it provides brand new physical principles to manipulate light. Band topology of optical materials is characterized using the Berry phase defined by Bloch states. Until now, the criteria for experimentally probing the topological phase transition of band topology has always been relatively lacking in topological physics. Moreover, radiation topology can be aroused by the far-field polarizations of the radiating Bloch states, which is described by the Stokes phase. Although such two types of topologies are both related to Bloch states on the band structure, it is rather surprising that their development is almost independent. Here, we reveal that the phase transition of band topology can be probed by the radiation topology. We theoretically design and experimentally demonstrate such an intriguing phenomenon by constructing photonic crystals that support optical analogs of quantum spin Hall effects. The results show that the topological charge of the far-field polarization vortex changes from +1 to -2 or from -2 to +1 when the band topology changes from trivial to non-trivial, which provides a new criterion to probe the phase transition of band topology using radiation topology. Our findings not only provide an insightful understanding of band topology and radiation topology, but also can serve as a novel route to manipulate the near and far fields of light.
分类： 光学 >> 量子光学 提交时间： 2023-02-19
摘要： We propose two non-Hermitian arrays consisting of $N=2l+1$ waveguides and exhibiting parity-time ($\mathcal{PT}$) or anti-$\mathcal{PT}$ symmetry for investigating light transfer dynamics based on $N$th-order exceptional points (EPs). The $\mathcal{PT}$-symmetric array supports two $N$th-order EPs separating an unbroken and a broken phase with real and imaginary eignvalues, respectively. Light transfer dynamics in this array exhibits radically different behaviors, i.e. a unidirectional oscillation behavior in the unbroken phase, an edge-towards localization behavior in the broken phase, and a center-towards localization behavior just at $N$th-order EPs. The anti-$\mathcal{PT}$-symmetric array supports also two $N$th-order EPs separating an unbroken and a broken phase, which refer however to imaginary and real eigenvalues, respectively. Accordingly, light transfer dynamics in this array exhibits a center-towards localization behavior in the unbroken phase and an origin-centered oscillation behavior in the broken phase. These nontrivial light transfer behaviors and their controlled transitions are not viable for otherwise split lower-order EPs and depend on the underlying $SU(2)$ symmetry of spin-$l$ matrices.
分类： 材料科学 >> 材料科学（综合） 提交时间： 2020-08-12
Penglei Zhang
Peng Heng
Qingkai Yu
Gang Wang
Tao Huang
Siwei Yang
Xiaosong Liu
Zhi Liu
Xiaoming Xie
Guqiao Ding
摘要： Graphene has well demonstrated its unique properties and advantageous performances in lots of fields during the last 16 years. However, its industrial applications are still impeded by inefficient mass fabrication of high-quality graphene because of the great challenge in deep yet non-destructive graphite exfoliation. Herein, we demonstrated a delocalized electrochemical exfoliation (DEE) technique to efficiently fabricate high-quality graphene. Importantly, chemically transmitting the electric potentials was firstly proposed to spatially extend the exfoliation capability of electric potentials and electrochemically exfoliate every graphite particle dispersed in the electrolyte. The resulting graphene possesses ultralow defect density (ID/IG~0.07) and extremely high carbon-to-oxygen ratio (~28). Remarkably, high yields (~98.4%, 1-10 layers) and record high production rates (~72.7 g h?1) are realized in up-scaled batch of DEE. Further mechanism investigation revealed that the exfoliation capability of the electric potentials was transmitted to the whole electrolyte system by a dynamically favorable pathway. This pathway includes electrochemical oxidation, intercalation and interlayer bubble generation reactions, which makes deep and non-destructive exfoliation possible for every dispersed graphite particle in a scalable and reproducible manner. This way of using electric potentials differs from existing electrochemical methods and guarantees high throughput as well as high quality. The strategy of delocalized electrochemical exfoliation and the underlying concept of chemically transmitting the electric potentials would accelerate the commercialization of graphene and inspire more efficient fabrication of two-dimensional materials.
分类： 地球科学 >> 空间物理学 提交时间： 2017-03-10
摘要： For the spaceborne scanning pencil-beam scatterometer, the azimuth resolution is low that could not meet the demands. Based on the motion of platform and the scanning rules of the spaceborne scatterometer, this paper takes an unfocused SAR approach to improve the Azimuth Resolution.
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