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Quantum-Enabled Protein Folding of Disordered Regions in Ubiquitin C via Error-Mitigated VQE Benchmarked on Tensor Network Simulator and Aria 1 基于张量网络模拟器和Aria 1的泛素C无序区量子激活蛋白折叠
IF 2.3 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-08-19 DOI: 10.1109/TMBMC.2025.3600516
Akshay Uttarkar;Vidya Niranjan
Protein folding is a fundamental process crucial for the functionality of biological molecules. Despite its significance, predicting protein structures accurately remains a challenging task due to the complex nature of folding pathways and interactions. In this study, we explore the application of quantum computing, specifically error mitigated VQE, in investigating the folding of disordered regions in Ubiquitin C. By integrating advanced simulation techniques and quantum algorithms, we aim to unravel the intricate dynamics of protein folding at a molecular level. We employ a combination of molecular dynamics simulations and quantum VQE algorithms to analyze the folding kinetics and stability of C-terminal region of Ubiquitin C. Utilizing state-of-the-art quantum simulators and computational tools, we track the evolution of protein conformations and assess ground state energy values to elucidate the folding process. Our results demonstrate the effectiveness of error mitigated VQE in providing accurate ground state energy values compared to traditional methods like MD simulations with difference less than −0.91 kcal/mol. The analysis reveals insights into the structural transitions and stability of Ubiquitin C during the folding process, shedding light on key interactions and conformational changes. This study underscores the potential of quantum computing in advancing our understanding of protein folding dynamics.
蛋白质折叠是一个对生物分子功能至关重要的基本过程。尽管具有重要意义,但由于折叠途径和相互作用的复杂性,准确预测蛋白质结构仍然是一项具有挑战性的任务。在这项研究中,我们探索了量子计算的应用,特别是减少错误的VQE,在研究泛素c中无序区域的折叠。通过整合先进的模拟技术和量子算法,我们的目标是在分子水平上揭示蛋白质折叠的复杂动力学。我们采用分子动力学模拟和量子VQE算法相结合的方法来分析泛素c的折叠动力学和c端区域的稳定性。利用最先进的量子模拟器和计算工具,我们跟踪蛋白质构象的演变,并评估基态能值来阐明折叠过程。我们的研究结果表明,与MD模拟等传统方法相比,减少误差的VQE在提供精确的基态能量值方面的有效性,差异小于- 0.91 kcal/mol。该分析揭示了折叠过程中泛素C的结构转变和稳定性,揭示了关键的相互作用和构象变化。这项研究强调了量子计算在推进我们对蛋白质折叠动力学的理解方面的潜力。
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引用次数: 0
Tit-for-Tat or Hold a Grudge: Impact of Punishment on Strategic Interactions of Nano-Machines 以牙还牙还是怀恨在心:惩罚对纳米机器战略互动的影响
IF 2.3 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-07-30 DOI: 10.1109/TMBMC.2025.3594064
Sunil Kumar;Prabhat Kumar Sharma;Anamika Singh;Adam Noel;Manav R. Bhatnagar
This study explores the collaborative behavior of engineered transmitter nano-machines (TNMs) in forming a network for efficient information transmission. The integrated units within TNMs enable them to monitor and regulate their behavior based on a system of punishments. Specifically, the research investigates how punishment impacts the system performance of TNM interacting to detect the region of interest (RoI) within a three-dimensional (3D) drift-diffusive channel. The TNMs communicate their observations about the RoI using information molecules (IMs) to a passive supervisor nano-machine (SNM), which makes RoI decisions comprehensively using AND and OR fusion rules. Inspired by nature, TNM opts for either cooperative or greedy strategies to produce IMs by consuming food from the environment. In the cooperative strategy, a TNM produces IMs and shares them equally among TNMs in the group, whereas in the greedy strategy, a TNM does not share the produced IMs, but it can continue receiving IMs shared by cooperative TNMs. A system of punishment for greedy TNMs is considered as per Tit-for-Tat and Grude policies. The study evaluates system performance in terms of the rate of success (RoS) of RoI detection, and the effects of factors such as diffusion coefficient, drift velocity, and the number of cooperating TNMs, on system performance. The results are validated using Monte Carlo simulation.
本研究探讨了工程传输纳米机器(tnm)在形成高效信息传输网络中的协作行为。tnm内部的综合单位使他们能够根据惩罚制度监测和规范自己的行为。具体而言,该研究探讨了惩罚如何影响TNM在三维(3D)漂移扩散通道中相互作用以检测感兴趣区域(RoI)的系统性能。tnm使用信息分子(IMs)将他们对RoI的观察传达给被动监督纳米机器(SNM),后者综合使用AND和OR融合规则做出RoI决策。受大自然的启发,TNM选择合作或贪婪的策略,通过消耗环境中的食物来生产im。在合作策略下,TNM生产im并在群体内的TNM之间平均共享,而在贪婪策略下,TNM不共享生产的im,但它可以继续接收合作TNM共享的im。根据以牙还牙和以牙还牙的政策,对贪婪的跨国公司实行惩罚制度。该研究通过RoI检测的成功率(RoS)以及扩散系数、漂移速度和合作tnm数量等因素对系统性能的影响来评估系统性能。通过蒙特卡罗仿真对结果进行了验证。
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引用次数: 0
On the Size of Error Ball in Single-Deletion Double-Insertion Channels 单删双插入通道中误差球大小的研究
IF 2.3 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-07-17 DOI: 10.1109/TMBMC.2025.3590000
Aryan Abbasian;Mahtab Mirmohseni;Masoumeh Nasiri-Kenari
Recent experiments have demonstrated the feasibility of storing digital information in macromolecules such as DNA and proteins. While DNA storage systems benefit from extreme density and long durability, they suffer from various types of errors, including deletions, insertions, and substitutions. One way to address this problem is to store a sequence multiple times which can be modelled by sending a transmitted sequence over several identical channels that produce distinct outputs, allowing the receiver to collect the outputs and attempt to reconstruct the original sequence. The maximum number of possible outputs from the channels is referred to as the size of the error ball. The error ball encompasses all possible sequences that can arise from a limited number of errors applied to the original sequence. In this paper, we derive the size of the error ball generated by one deletion and two insertions. The method of derivation employs the inclusion-exclusion principle. We characterize the intersection size of any number of double-insertion balls of subsequences belong to single-deletion ball of a particular sequence. Furthermore, we generalize the notion of Type-B-confusable sequences for non-binary sequences and prove that the intersection size of two single-insertion balls of two sequences is one if and only if they are Type-B-confusable.
最近的实验已经证明了在DNA和蛋白质等大分子中存储数字信息的可行性。虽然DNA存储系统受益于极高的密度和长时间的耐用性,但它们也会遭受各种类型的错误,包括缺失、插入和替换。解决这个问题的一种方法是多次存储一个序列,这个序列可以通过在几个相同的通道上发送一个传输序列来建模,这些通道产生不同的输出,允许接收器收集输出并尝试重建原始序列。通道可能输出的最大数量称为误差球的大小。错误球包含了应用于原始序列的有限数量的错误可能产生的所有可能的序列。本文推导了一次删除和两次插入所产生的误差球的大小。推导方法采用包容-排斥原理。我们刻画了任意数目的子序列的双插入球属于特定序列的单删除球的交集大小。进一步,我们推广了非二元序列的b型可混淆序列的概念,并证明了两个序列的两个单插入球的相交大小为1当且仅当它们是b型可混淆的。
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引用次数: 0
Modeling and Analysis of SCFA-Driven Vagus Nerve Signaling in the Gut-Brain Axis via Molecular Communication scfa驱动迷走神经信号在肠-脑轴上的分子通讯建模与分析
IF 2.3 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-07-03 DOI: 10.1109/TMBMC.2025.3585798
Beyza E. Ortlek;Ozgur B. Akan
Molecular communication (MC) is a bio-inspired communication paradigm that utilizes molecules to transfer information and offers a robust framework for understanding biological signaling systems. This paper introduces a novel end-to-end MC framework for short-chain fatty acid (SCFA)-driven vagus nerve signaling within the gut-brain axis (GBA) to enhance our understanding of gut-brain communication mechanisms. SCFA molecules, produced by gut microbiota, serve as important biomarkers in physiological and psychological processes, including neurodegenerative and mental health disorders. The developed end-to-end model integrates SCFA binding to vagal afferent fibers, G protein-coupled receptor (GPCR)-mediated calcium signaling, and Hodgkin-Huxley-based action potential generation into a comprehensive vagus nerve signaling mechanism through GBA. Information-theoretic metrics such as mutual information and delay are used to evaluate the efficiency of this SCFA-driven signaling pathway model. Simulations demonstrate how molecular inputs translate into neural outputs, highlighting critical aspects that govern gut-brain communication. In this work, the integration of SCFA-driven signaling into the MC framework provides a novel perspective on gut-brain communication and paves the way for the development of innovative therapeutic advancements targeting neurological and psychiatric disorders.
分子通信(MC)是一种受生物启发的通信范式,它利用分子传递信息,为理解生物信号系统提供了一个强大的框架。本文介绍了一种新颖的端到端MC框架,用于研究肠脑轴(GBA)内短链脂肪酸驱动的迷走神经信号,以增强我们对肠脑通信机制的理解。SCFA分子由肠道微生物群产生,是生理和心理过程中重要的生物标志物,包括神经退行性疾病和精神健康疾病。建立的端到端模型将SCFA结合迷走神经传入纤维、G蛋白偶联受体(GPCR)介导的钙信号和基于hodgkin - huxley的动作电位产生通过GBA整合到一个全面的迷走神经信号传导机制中。利用互信息和延迟等信息论指标来评估该scfa驱动的信号通路模型的效率。模拟演示了分子输入如何转化为神经输出,突出了控制肠脑通信的关键方面。在这项工作中,将scfa驱动的信号传导整合到MC框架中,为肠-脑通信提供了一个新的视角,并为针对神经和精神疾病的创新治疗进展的发展铺平了道路。
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引用次数: 0
ANIS: Anti-Noise ISI-Suppression Filter for Molecular Communication via Diffusion ANIS:用于分子扩散通信的抗噪声isi抑制滤波器
IF 2.3 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-06-30 DOI: 10.1109/TMBMC.2025.3584281
Ruifeng Zheng;Pit Hofmann;Pengjie Zhou;Juan A. Cabrera;Patrick Seeling;Martin Reisslein;Frank H. P. Fitzek
Molecular Communication via Diffusion (MCvD) is a viable communication paradigm for nanonetworks, particularly in fluidic biological environments where bio-nanonetworks operate. Two significant factors that degrade the MCvD signal are noise and Inter-Symbol Interference (ISI). The expected Channel Impulse Response (CIR) of MCvD exhibits a long, slowly attenuating tail due to molecular diffusion, leading to ISI and consequently limiting the data rate. The suppression of ISI and noise is crucial for enhancing the effectiveness of MCvD systems, especially at higher data rates. Although various ISI-suppression methods have been explored, they are often treated as secondary components in broader topics, such as signal detection or modulation. Moreover, most current ISI-suppression techniques subtract the estimated ISI from the total signal. In this study, we introduce a novel approach to ISI-suppression through the use of filters, which eliminate ISI without requiring an ISI estimation. We explore the principles underlying ISI-suppression filters in MCvD and propose the Anti-Noise ISI-Suppression (ANIS) filter with robust anti-noise capabilities, accompanied by a signal detection scheme tailored for MCvD scenarios afflicted by both ISI and noise. We compare our proposed ANIS filter against state-of-the-art detection approaches. The results demonstrate that our ANIS filter can effectively recover signals severely degraded by both ISI and noise.
通过扩散的分子通信(MCvD)是纳米网络的一种可行的通信范式,特别是在生物纳米网络运行的流体生物环境中。降低MCvD信号的两个重要因素是噪声和码间干扰(ISI)。由于分子扩散,MCvD的信道脉冲响应(CIR)表现出一条缓慢衰减的长尾,导致ISI,从而限制了数据速率。抑制ISI和噪声对于提高MCvD系统的有效性至关重要,特别是在高数据速率下。尽管已经探索了各种抑制isi的方法,但在更广泛的主题(如信号检测或调制)中,它们通常被视为次要成分。此外,目前大多数ISI抑制技术都是从总信号中减去估计的ISI。在本研究中,我们引入了一种通过使用滤波器来抑制ISI的新方法,该方法无需ISI估计即可消除ISI。我们探索了MCvD中ISI抑制滤波器的基本原理,并提出了具有鲁棒抗噪声能力的抗噪声ISI抑制(ANIS)滤波器,以及针对同时受ISI和噪声影响的MCvD场景量身定制的信号检测方案。我们将我们提出的ANIS滤波器与最先进的检测方法进行比较。结果表明,该滤波器能有效地恢复受到ISI和噪声严重干扰的信号。
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引用次数: 0
ISI-Aware Code Design: A Linear Approach Toward Reliable Molecular Communication 可识别isi的代码设计:迈向可靠分子通讯的线性方法
IF 2.3 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-06-26 DOI: 10.1109/TMBMC.2025.3583543
Tamoghno Nath;Krishna Gopal Benerjee;Adrish Banerjee
Intersymbol Interference (ISI) is one of the major bottlenecks in Molecular Communication via Diffusion (MCvD) systems resulting in degraded system performance. This paper first introduces two new families of linear channel codes to minimize the effect of ISI: linear Zero Pad Zero Start (ZPZS) and linear Zero Pad (ZP) codes, ensuring that every codeword is devoid of consecutive bit-1s. Subsequently, the ZPZS linear and ZP linear codes are combined to form a binary ZP code, aiming for a higher code rate compared to the linear ZP codes, which can be decoded with a simple Majority Location Rule (MLR) algorithm. Additionally, a linear Leading One Zero Pad (LOZP) code is proposed, which relaxes the zero padding constraints considering the placement of bit-1s in the codeword as an important metric to have an improved code rate than the ZP code. Finally, a closed-form expression is deduced to compute the expected ISI for the proposed codes and to demonstrate that the expected ISI is a function of the average bit-1 density of the codewords in a code. To compare the ISI and BER performance with average bit-1 density of the proposed codes, two types of MCvD channel are considered: (i) channel without refresh, where the previously transmitted bits persist for a longer duration and (ii) channel with refresh, where the channel is cleared after each successful reception of the message. The ISI comparison, across different sequence distributions for a given length and weight, shows that the linear LOZP code exhibits superior resilience against ISI in a channel with refresh due to the placement of bit-1s at the initial positions, whereas the ZP code performs better in channel without refresh by reducing the average bit-1 density of the code. The asymptotic upper bound of the code rate is derived for the proposed codes, which depicts that a trade-off exists between the ISI and code rate. The simulation results show that the proposed family of ZP and linear LOZP codes can improve the Bit Error Rate (BER) performance by controlling the bit-1 locations and the average bit-1 density of the code, specifically where the ISI is more pronounced over the channel noise, thus providing a better reliability compared to the conventional error correcting codes at different data rate regimes.
码间干扰(ISI)是分子扩散通信(MCvD)系统的主要瓶颈之一,会导致系统性能下降。本文首先介绍了两种新的线性信道码族,以最大程度地减少ISI的影响:线性零垫零启动(ZPZS)和线性零垫(ZP)码,确保每个码字都没有连续的1位。随后,将ZPZS线性码和ZP线性码组合成二进制ZP码,目的是比线性ZP码具有更高的码率,可以使用简单的多数定位规则(MLR)算法进行解码。此外,提出了一种线性前导零垫(LOZP)码,考虑到码字中bit-1的位置作为比ZP码具有更高码率的重要度量,它放宽了零填充约束。最后,推导出一个封闭表达式来计算所提码的期望码间间隔,并证明期望码间间隔是码字平均比特-1密度的函数。为了比较ISI和误码率性能与所提出的编码的平均比特-1密度,考虑了两种类型的MCvD信道:(i)无刷新信道,其中先前传输的比特持续时间更长;(ii)有刷新信道,其中每次成功接收消息后都会清除信道。对于给定长度和权重的不同序列分布,ISI比较表明,线性LOZP代码在具有刷新的通道中由于在初始位置放置了bit-1而表现出优越的ISI弹性,而ZP代码在没有刷新的通道中通过降低代码的平均bit-1密度而表现得更好。给出了码率的渐近上界,说明码率与码间存在权衡关系。仿真结果表明,所提出的ZP和线性LOZP码族可以通过控制码的位-1位置和平均位-1密度来提高误码率(BER)性能,特别是在ISI比信道噪声更明显的地方,从而在不同的数据速率下提供比传统纠错码更好的可靠性。
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引用次数: 0
Kelly Bets and Single-Letter Codes: Optimal Information Processing in Natural Systems 凯利投注和单字母代码:自然系统中的最优信息处理
IF 2.3 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-06-19 DOI: 10.1109/TMBMC.2025.3581468
Alexander S. Moffett;Andrew W. Eckford
In an information-processing investment game, such as the growth of a population of organisms in a changing environment, Kelly betting maximizes the expected log rate of growth. In this paper, we show that Kelly bets are closely related to optimal single-letter codes (i.e., they can achieve the rate-distortion bound with equality). Thus, natural information processing systems with limited computational resources can achieve information-theoretically optimal performance. We show that the rate-distortion tradeoff for an investment game has a simple linear bound, and that the bound is achievable at the point where the corresponding single-letter code is optimal. This interpretation has two interesting consequences. First, we show that increasing the organism’s portfolio of potential strategies can lead to optimal performance over a continuous range of channels, even if the strategy portfolio is fixed. Second, we show that increasing an organism’s number of phenotypes (i.e., its number of possible behaviours in response to the environment) can lead to higher growth rate, and we give conditions under which this occurs. Examples illustrating the results in simplified biological scenarios are presented.
在信息处理投资博弈中,例如在不断变化的环境中生物体种群的增长,凯利投注使预期的对数增长率最大化。在本文中,我们证明了凯利投注与最优单字母码密切相关(即,它们可以实现具有相等的率失真界)。因此,计算资源有限的自然信息处理系统可以实现信息理论的最优性能。我们证明了投资博弈的比率扭曲权衡有一个简单的线性边界,并且在相应的单字母代码最优的点上可以实现该边界。这种解释有两个有趣的结果。首先,我们表明,即使策略组合是固定的,增加有机体的潜在策略组合也可以在连续的渠道范围内获得最佳表现。其次,我们表明增加生物体的表型数量(即其对环境的可能行为的数量)可以导致更高的生长速度,并且我们给出了发生这种情况的条件。举例说明了在简化的生物学情景的结果。
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引用次数: 0
ART-Rx: A Proportional-Integral-Derivative (PID) Controlled Adaptive Real-Time Threshold Receiver for Molecular Communication ART-Rx:一种比例-积分-导数(PID)控制的分子通信自适应实时阈值接收器
IF 2.3 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-06-19 DOI: 10.1109/TMBMC.2025.3581470
Hongbin Ni;Ozgur B. Akan
Signal detection in diffusion-based molecular communication (MC) is challenged by stochastic propagation, inter-symbol interference (ISI), and rapidly varying microfluidic channels. This paper presents ART-Rx, an adaptive real-time threshold receiver that embeds a proportional–integral–derivative (PID) controller in a conceptual system-on-chip with the detection threshold updated once per symbol interval. Extensive Smoldyn and MATLAB simulations sweep the interferer molecule count, concentration-shift keying (CSK) levels, flow velocity, transmitter–receiver (Tx–Rx) distance, diffusion coefficient, and receptor binding rate. Averaged over the interferer molecule sweep, ART-Rx achieves a mean bit-error ratio (BER) of $1.8times 10^{-2}$ . Across −4 dB ≤ SNR ≤ 19 dB the BER remains below $6.0times 10^{-2}$ , and never exceeds $7.4times 10^{-2}$ for Tx–Rx distances up to $1times 10^{-2},mathrm {m}$ . The closed-loop strategy outperforms a statistical fixed-threshold detector and achieves a $2.6times $ lower BER than a prior non-machine learning (ML) baseline while retaining $mathcal {O}(1)$ operations per symbol. Gain scheduling, coupled with Ziegler—Nichols (Z–N) tuned PID gains and an integral windup clamp, preserves stability across strongly non-linear parameter regimes. These results position ART-Rx as a practical Rx front-end for small, resource-constrained Internet of Bio-Nano Things (IoBNT) nodes and implantable biosensors.
基于扩散的分子通信(MC)中的信号检测受到随机传播、符号间干扰(ISI)和快速变化的微流体通道的挑战。本文介绍了ART-Rx,一种自适应实时阈值接收器,它在概念片上系统中嵌入了比例积分导数(PID)控制器,检测阈值每符号间隔更新一次。广泛的Smoldyn和MATLAB模拟扫描了干扰分子计数、浓度移位键控(CSK)水平、流速、发射器-接收器(Tx-Rx)距离、扩散系数和受体结合率。在干扰分子扫描的平均值上,ART-Rx的平均误码率(BER)为1.8乘以10^{-2}$。在- 4 dB≤信噪比≤19 dB的范围内,误码率保持在$6.0乘以10^{-2}$以下,对于x - rx距离不超过$1乘以10^ -2}$, maththrm {m}$,误码率不超过$7.4乘以10^ -2}$。闭环策略优于统计固定阈值检测器,并实现比先前的非机器学习(ML)基线低2.6倍的BER,同时保留每个符号$mathcal {O}(1)$操作。增益调度,加上Ziegler-Nichols (Z-N)调谐PID增益和积分发条钳,在强非线性参数范围内保持稳定性。这些结果使ART-Rx成为小型,资源受限的生物纳米物联网(IoBNT)节点和植入式生物传感器的实用Rx前端。
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引用次数: 0
Communication System Design Using Synthetic Photoisomerizable Azobenzene-Regulated K+ (SPARK) Channel 合成光异构偶氮苯调节K+ (SPARK)通道通信系统设计
IF 2.3 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-06-13 DOI: 10.1109/TMBMC.2025.3579530
Taha Sajjad;Andrew W. Eckford
Biomolecules exhibit a remarkable property of transforming signals from their environment. This paper presents a communication system design using a light-modulated protein channel: Synthetic Photoisomerizable Azobenzene-regulated K+ (SPARK). Our approach involves a comprehensive design incorporating the SPARK-based receiver, encoding methods, modulation techniques, and detection processes. By analyzing the resulting communication system, we determine how different parameters influence its performance. Furthermore, we explore the potential design in terms of bioengineering and demonstrate that the data rate scales up with the number of receptors, indicating the possibility of achieving high-speed communication.
生物分子表现出从其环境中转换信号的显著特性。本文提出了一种利用光调制蛋白通道的通信系统设计:合成光异构偶氮苯调节K+ (SPARK)。我们的方法包括一个综合设计,包括基于spark的接收器、编码方法、调制技术和检测过程。通过分析得到的通信系统,确定了不同参数对其性能的影响。此外,我们探索了生物工程方面的潜在设计,并证明数据速率随着受体数量的增加而增加,这表明实现高速通信的可能性。
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引用次数: 0
IEEE Communications Society Information IEEE通信学会信息
IF 2.4 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Pub Date : 2025-06-12 DOI: 10.1109/TMBMC.2025.3574832
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引用次数: 0
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