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Spaces of mathematical chemistry 数学化学空间
IF 1.1 4区 生物学 Q3 BIOLOGY Pub Date : 2024-09-11 DOI: 10.1007/s12064-024-00425-4
Guillermo Restrepo

In an effort to expand the domain of mathematical chemistry and inspire research beyond the realms of graph theory and quantum chemistry, we explore five mathematical chemistry spaces and their interconnectedness. These spaces comprise the chemical space, which encompasses substances and reactions; the space of reaction conditions, spanning the physical and chemical aspects involved in chemical reactions; the space of reaction grammars, which encapsulates the rules for creating and breaking chemical bonds; the space of substance properties, covering all documented measurements regarding substances; and the space of substance representations, composed of the various ontologies for characterising substances.

为了拓展数学化学的领域,激发图论和量子化学之外的研究,我们探索了五个数学化学空间及其相互联系。这些空间包括:化学空间,涵盖物质和反应;反应条件空间,涉及化学反应中的物理和化学问题;反应语法空间,囊括了化学键的生成和断裂规则;物质属性空间,涵盖所有关于物质的记录测量;以及物质表征空间,由表征物质特征的各种本体组成。
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引用次数: 0
Application of network pharmacology in synergistic action of Chinese herbal compounds. 网络药理学在中药复方协同作用中的应用。
IF 1.3 4区 生物学 Q3 BIOLOGY Pub Date : 2024-09-01 Epub Date: 2024-06-18 DOI: 10.1007/s12064-024-00419-2
Xianchun Duan, Ni Wang, Daiyin Peng

Herbal medicines are frequently blended in the form of multi-drug combinations primarily based on the precept of medicinal compatibility, to achieve the purpose of treating diseases. However, due to the lack of appropriate techniques and the multi-component and multi-target nature of Chinese medicine compounding, it is tough to explain how the drugs interact with each other. As a rising discipline, cyber pharmacology has formed a new approach characterized by using holistic and systematic "network targets" via the cross-fertilization of computer technology, bioinformatics, and different multidisciplinary disciplines. It can broadly screen the active ingredients of traditional Chinese medicine, enhance the effective utilization of drugs, and elucidate the mechanism of drug action. We will overview the principles of Chinese medicine compounding and dispensing, the research methods of network pharmacology, and the software of network pharmacology in the lookup of compounded Chinese medicines, aiming to supply thoughts for the better application of network pharmacology in the research of Chinese medicines.

中药经常以多药复方的形式进行配伍,主要是基于药性相克的原则,以达到治疗疾病的目的。然而,由于缺乏相应的技术,加上中药复方具有多成分、多靶点的特点,很难解释药物之间的相互作用。作为一门新兴学科,网络药理学通过计算机技术、生物信息学和多学科交叉融合,形成了一种以整体性和系统性 "网络靶点 "为特征的新方法。它可以广泛筛选中药的有效成分,提高药物的有效利用率,阐明药物的作用机理。我们将概述中药复方配伍的原理、网络药理学的研究方法以及网络药理学在复方中药查询中的应用软件,旨在为网络药理学在中药研究中的更好应用提供思路。
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引用次数: 0
A life dedicated to research and ideal: Johannes Müller between empirical universality and idealistic vitalism mirrored in lecture notes from 1851. 一生致力于研究和理想:约翰内斯-缪勒在 1851 年的讲义中折射出的经验普遍性与理想主义生命力之间的关系。
IF 1.3 4区 生物学 Q3 BIOLOGY Pub Date : 2024-09-01 Epub Date: 2024-08-19 DOI: 10.1007/s12064-024-00422-7
Ulrich Zeller, Ingmar Werneburg

Until the mid-nineteenth century, "physiology" was a comprehensive theory of life, expounded and shaped by Johannes P. Müller (1801-1858). Biologists and medical doctors still refer to him today. In the summer term of 1851, Müller gave a lecture on the Comparative Anatomy of animals. This lecture was attended and recorded by Ernst Zeller (1830-1902), a future physician and zoologist, and has recently been published together with a German transcript. In this paper, we situate Johannes Müller within the intellectual history of his time. Through his "empirical idealism," we show how he opposed the speculative tendencies of the romantic understanding of nature, the emerging evolutionism, and the growing splits in the natural sciences. Müller focused on recognizing living nature as a whole and realizing ideal "phenomena" through his empirical research. He considered the notion of the soul of the world. Müller's lecture transcript serves as a poignant testament to German scientific culture in the mid-nineteenth century, a few years before the publication of Darwin's Origin of Species. It also provides valuable insights into the self-contained epistemological foundations of morphology.

直到十九世纪中叶,"生理学 "一直是由约翰内斯-P-穆勒(Johannes P. Müller,1801-1858 年)阐述和形成的关于生命的综合理论。今天,生物学家和医生们仍会提到他。1851 年夏季学期,缪勒发表了关于动物比较解剖学的演讲。恩斯特-泽勒(Ernst Zeller,1830-1902 年)--一位未来的医生和动物学家--参加了这次讲座并作了记录,最近他的讲座连同德文记录稿一起出版。在本文中,我们将约翰内斯-缪勒置于他所处时代的思想史中。通过他的 "经验唯心主义",我们展示了他是如何反对浪漫主义自然理解的投机倾向、新兴的进化论以及自然科学中日益增长的分裂。穆勒专注于将有生命的自然界视为一个整体,并通过他的经验研究实现理想的 "现象"。他思考了世界灵魂的概念。缪勒的演讲记录是十九世纪中叶德国科学文化的重要见证,当时距离达尔文的《物种起源》出版还有几年时间。它还为我们了解形态学自成一体的认识论基础提供了宝贵的见解。
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引用次数: 0
Rethinking life and predicting its origin. 重新思考生命,预测生命起源。
IF 1.3 4区 生物学 Q3 BIOLOGY Pub Date : 2024-09-01 Epub Date: 2024-06-26 DOI: 10.1007/s12064-024-00420-9
Diogo Gonçalves

The definition, origin and recreation of life remain elusive. As others have suggested, only once we put life into reductionist physical terms will we be able to solve those questions. To that end, this work proposes the phenomenon of life to be the product of two dissipative mechanisms. From them, one characterises extant biological life and deduces a testable scenario for its origin. The proposed theory of life allows its replication, reinterprets ecological evolution and creates new constraints on the search for life.

生命的定义、起源和再创造仍然难以捉摸。正如其他人所说,只有将生命还原成物理术语,我们才能解决这些问题。为此,这部著作提出生命现象是两种耗散机制的产物。根据这两种机制,我们可以描述现存生物生命的特征,并推导出一种可检验的生命起源方案。所提出的生命理论允许生命的复制,重新解释了生态进化,并为寻找生命创造了新的约束条件。
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引用次数: 0
Prioritizing cervical cancer candidate genes using chaos game and fractal-based time series approach. 利用混沌博弈和基于分形的时间序列方法确定宫颈癌候选基因的优先顺序
IF 1.3 4区 生物学 Q3 BIOLOGY Pub Date : 2024-09-01 Epub Date: 2024-05-28 DOI: 10.1007/s12064-024-00418-3
T Mallikarjuna, N B Thummadi, Vaibhav Vindal, P Manimaran

Cervical cancer is one of the most severe threats to women worldwide and holds fourth rank in lethality. It is estimated that 604, 127 cervical cancer cases have been reported in 2020 globally. With advancements in high throughput technologies and bioinformatics, several cervical candidate genes have been proposed for better therapeutic strategies. In this paper, we intend to prioritize the candidate genes that are involved in cervical cancer progression through a fractal time series-based cross-correlations approach. we apply the chaos game representation theory combining a two-dimensional multifractal detrended cross-correlations approach among the known and candidate genes involved in cervical cancer progression to prioritize the candidate genes. We obtained 16 candidate genes that showed cross-correlation with known cancer genes. Functional enrichment analysis of the candidate genes shows that they involve GO terms: biological processes, cell-cell junction assembly, cell-cell junction organization, regulation of cell shape, cortical actin cytoskeleton organization, and actomyosin structure organization. KEGG pathway analysis revealed genes' role in Rap1 signaling pathway, ErbB signaling pathway, MAPK signaling pathway, PI3K-Akt signaling pathway, mTOR signaling pathway, Acute myeloid leukemia, chronic myeloid leukemia, Breast cancer, Thyroid cancer, Bladder cancer, and Gastric cancer. Further, we performed survival analysis and prioritized six genes CDH2, PAIP1, BRAF, EPB41L3, OSMR, and RUNX1 as potential candidate genes for cervical cancer that has a crucial role in tumor progression. We found that our study through this integrative approach an efficient tool and paved a new way to prioritize the candidate genes and these genes could be evaluated experimentally for potential validation. We suggest this may be useful in analyzing the nucleotide sequences and protein sequences for clustering, classification, class affiliation, etc.

宫颈癌是全球妇女面临的最严重威胁之一,致死率排名第四。据估计,2020 年全球将报告 604 127 例宫颈癌病例。随着高通量技术和生物信息学的发展,人们提出了一些宫颈癌候选基因,以寻求更好的治疗策略。在本文中,我们打算通过基于分形时间序列的交叉相关方法,对参与宫颈癌进展的候选基因进行优先排序。我们应用混沌博弈表示理论,结合二维多分形去趋势交叉相关方法,对参与宫颈癌进展的已知基因和候选基因进行优先排序。我们获得了 16 个与已知癌基因存在交叉相关性的候选基因。候选基因的功能富集分析表明,它们涉及的GO术语包括:生物过程、细胞-细胞连接组装、细胞-细胞连接组织、细胞形状调控、皮质肌动蛋白细胞骨架组织和肌动蛋白结构组织。KEGG 通路分析显示,基因在 Rap1 信号通路、ErbB 信号通路、MAPK 信号通路、PI3K-Akt 信号通路、mTOR 信号通路、急性髓性白血病、慢性髓性白血病、乳腺癌、甲状腺癌、膀胱癌和胃癌中发挥作用。此外,我们还进行了生存分析,并优先选择了 CDH2、PAIP1、BRAF、EPB41L3、OSMR 和 RUNX1 这六个基因作为宫颈癌的潜在候选基因,这些基因在肿瘤进展中起着至关重要的作用。我们发现,通过这种综合方法,我们的研究成为了一种有效的工具,并为确定候选基因的优先顺序铺平了一条新路。我们认为这可能有助于分析核苷酸序列和蛋白质序列,以进行聚类、分类、隶属类等。
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引用次数: 0
2-Site versus 3-site models of ATP hydrolysis by F1-ATPase: definitive mathematical proof using combinatorics and conservation equations. F1-ATP 酶水解 ATP 的 2 位点模型与 3 位点模型:使用组合学和守恒方程的明确数学证明。
IF 1.3 4区 生物学 Q3 BIOLOGY Pub Date : 2024-09-01 Epub Date: 2024-07-30 DOI: 10.1007/s12064-024-00421-8
Sunil Nath

The F1-ATPase enzyme is the smallest-known molecular motor that rotates in 120° steps, driven by the hydrolysis of ATP. It is a multi-subunit enzyme that contains three catalytic sites. A central question is how the elementary chemical reactions that occur in the three sites are coupled to mechanical rotation. Various models and coupling schemes have been formulated in an attempt to answer this question. They can be classified as 2-site (bi-site) models, exemplified by Boyer's binding change mechanism first proposed 50 years ago, and 3-site (tri-site) models such as Nath's torsional mechanism, first postulated 25 years ago and embellished 1 year back. Experimental data collated using diverse approaches have conclusively shown that steady-state ATP hydrolysis by F1-ATPase occurs in tri-site mode. Hence older models have been continually modified to make them conform to the new facts. Here, we have developed a pure mathematical approach based on combinatorics and conservation laws to test if proposed models are 2-site or 3-site. Based on this novel combinatorial approach, we have proved that older and modified models are effectively bi‒site models in that catalysis and rotation in F1-ATPase occurs in these models with only two catalytic sites occupied by bound nucleotide. Hence these models contradict consensus experimental data. The recent 2023 model of ATP hydrolysis by F1-ATPase has been proved to be a true tri-site model based on our novel mathematical approach. Such pure mathematical proofs constitute an important step forward for ATP mechanism. However, in what must be considered an aspect with great scientific potential, the power of such mathematical proofs has not been fully exploited to solve molecular biological problems, in our opinion. We believe that the creative application of pure mathematical proofs (for another example see Nath in Theory Biosci 141:249-260, 2022) can help resolve with finality various longstanding molecular-level issues that arise as a matter of course in the analysis of fundamental biological problems. Such issues have proved extraordinarily difficult to resolve by standard experimental, theoretical, or computational approaches.

F1-ATPase 酶是已知的最小分子马达,在 ATP 的水解作用驱动下以 120° 的步长旋转。它是一种多亚基酶,包含三个催化位点。一个核心问题是,这三个位点发生的基本化学反应如何与机械旋转耦合。为了回答这个问题,人们提出了各种模型和耦合方案。它们可分为两个位点(双位点)模型和三个位点(三位点)模型,前者如 Boyer 于 50 年前首次提出的结合变化机制,后者如 Nath 于 25 年前首次提出并在 1 年前完善的扭转机制。使用不同方法整理的实验数据已确凿表明,F1-ATP 酶的稳态 ATP 水解发生在三位模式中。因此,人们不断修改旧模型,使其符合新的事实。在此,我们开发了一种基于组合学和守恒定律的纯数学方法,以检验所提出的模型是 2 位还是 3 位。基于这种新颖的组合方法,我们证明了旧模型和修改后的模型实际上是双位点模型,因为在这些模型中,F1-ATPase 的催化和旋转只发生在两个被结合核苷酸占据的催化位点上。因此,这些模型与一致的实验数据相矛盾。根据我们新颖的数学方法,最近关于 F1-ATP 酶水解 ATP 的 2023 模型已被证明是一个真正的三位点模型。这种纯数学证明是 ATP 机理的重要一步。然而,在我们看来,这种纯数学证明在解决分子生物学问题方面还没有充分发挥其巨大的科学潜力。我们相信,创造性地应用纯数学证明(另一个例子见 Nath 在 Theory Biosci 141:249-260, 2022 中的文章)有助于最终解决在分析基本生物问题时理所当然会出现的各种长期存在的分子级问题。事实证明,标准的实验、理论或计算方法很难解决这些问题。
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引用次数: 0
Postmortem communication. 死后交流。
IF 1.3 4区 生物学 Q3 BIOLOGY Pub Date : 2024-09-01 Epub Date: 2024-08-03 DOI: 10.1007/s12064-024-00423-6
Michael Bordonaro

The phenomenon of near death and dying experiences has been both of popular interest and of scientific speculation. However, the reality of mental perception at the point of death is currently a subjective experience and has not been formally evaluated. While postmortem gene expression, even in humans, has been evaluated, restoration of postmortem brain activity has heretofore only been attempted in animal models, at the molecular and cellular levels. Meanwhile, progress has been made to translate brain activity of living humans into speech and images. This paper proposes two inter-related thought experiments. First, assuming progress and refinement of the technology of translating human brain activity into interpretable speech and images, can an objective analysis of death experiences be obtained by utilizing these technologies on dying humans? Second, can human brain function be revived postmortem and, if so, can the relevant technologies be utilized for communication with (recently) deceased individuals? In this paper, these questions are considered and possible implications explored.

濒死和临终体验现象一直受到大众的关注和科学界的猜测。然而,死亡时的精神感知是否真实目前只是一种主观体验,尚未得到正式评估。虽然已经对死后基因表达进行了评估,甚至对人类的死后基因表达也进行了评估,但迄今为止,只有在动物模型中尝试在分子和细胞水平上恢复死后大脑活动。与此同时,将活人的大脑活动转化为语言和图像的工作也取得了进展。本文提出了两个相互关联的思想实验。首先,假设将人类大脑活动转化为可解读的语言和图像的技术取得了进展并不断完善,那么利用这些技术对垂死的人类进行分析,能否获得对死亡经历的客观分析?其次,人脑功能是否可以在死后恢复,如果可以,是否可以利用相关技术与(最近)去世的人进行交流?本文将考虑这些问题,并探讨可能的影响。
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引用次数: 0
Dynamics of neural fields with exponential temporal kernel. 具有指数时间核的神经场动力学。
IF 1.1 4区 生物学 Q3 BIOLOGY Pub Date : 2024-06-01 Epub Date: 2024-03-09 DOI: 10.1007/s12064-024-00414-7
Elham Shamsara, Marius E Yamakou, Fatihcan M Atay, Jürgen Jost

We consider the standard neural field equation with an exponential temporal kernel. We analyze the time-independent (static) and time-dependent (dynamic) bifurcations of the equilibrium solution and the emerging spatiotemporal wave patterns. We show that an exponential temporal kernel does not allow static bifurcations such as saddle-node, pitchfork, and in particular, static Turing bifurcations. However, the exponential temporal kernel possesses the important property that it takes into account the finite memory of past activities of neurons, which Green's function does not. Through a dynamic bifurcation analysis, we give explicit bifurcation conditions. Hopf bifurcations lead to temporally non-constant, but spatially constant solutions, but Turing-Hopf bifurcations generate spatially and temporally non-constant solutions, in particular, traveling waves. Bifurcation parameters are the coefficient of the exponential temporal kernel, the transmission speed of neural signals, the time delay rate of synapses, and the ratio of excitatory to inhibitory synaptic weights.

我们考虑了具有指数时间核的标准神经场方程。我们分析了平衡解与时间无关的(静态)和与时间有关的(动态)分岔以及新出现的时空波形。我们发现,指数时间内核不允许出现静态分岔,如鞍节点、叉形分岔,特别是静态图灵分岔。然而,指数时间核具有一个重要特性,即它考虑到了神经元对过去活动的有限记忆,而格林函数则没有考虑到这一点。通过动态分岔分析,我们给出了明确的分岔条件。霍普夫分岔会产生时间非恒定但空间恒定的解,而图灵-霍普夫分岔则会产生空间和时间非恒定的解,尤其是行波。分岔参数包括指数时间核的系数、神经信号的传输速度、突触的时延率以及兴奋性与抑制性突触权重之比。
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引用次数: 0
The bubble theory: exploring the transition from first replicators to cells and viruses in a landscape-based scenario. 气泡理论:在基于景观的情景中探索从最初的复制者到细胞和病毒的过渡。
IF 1.1 4区 生物学 Q3 BIOLOGY Pub Date : 2024-06-01 Epub Date: 2024-05-09 DOI: 10.1007/s12064-024-00417-4
Radoslaw W Piast

This study proposes a landscape-based scenario for the origin of viruses and cells, focusing on the adaptability of preexisting replicons from the RNP (ribonucleoprotein) world. The scenario postulates that life emerged in a subterranean "warm little pond" where organic matter accumulated, resulting in a prebiotic soup rich in nucleotides, amino acids, and lipids, which served as nutrients for the first self-replicating entities. Over time, the RNA world, followed by the RNP world, came into existence. Replicators/replicons, along with the nutritious soup from the pond, were washed out into the river and diluted. Lipid bubbles, enclosing organic matter, provided the last suitable environment for replicons to replicate. Two survival strategies emerged under these conditions: cell-like structures that obtained nutrients by merging with new bubbles, and virus-like entities that developed various techniques to transmit themselves to fresh bubbles. The presented hypothesis provides the possibility for the common origin of cells and viruses on rocky worlds hosting liquid water, like Earth.

这项研究为病毒和细胞的起源提出了一种基于地貌的假设,重点是 RNP(核糖核蛋白)世界中预先存在的复制子的适应性。这种假设认为,生命出现在一个地下 "温暖的小池塘 "中,那里积累了大量有机物质,形成了富含核苷酸、氨基酸和脂质的前生物汤,这些物质成为第一批自我复制实体的养分。随着时间的推移,RNA 世界诞生了,随后是 RNP 世界。复制体/复制子与池塘中的营养汤一起被冲入河中,并被稀释。包裹着有机物的脂质气泡为复制子提供了最后的适宜复制环境。在这种情况下,出现了两种生存策略:一种是类似细胞的结构,它们通过与新的气泡融合来获取营养;另一种是类似病毒的实体,它们开发出各种技术,将自身传播到新的气泡中。提出的假设为细胞和病毒共同起源于像地球这样拥有液态水的岩石世界提供了可能。
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引用次数: 0
Behavioral selection in structured populations. 结构化种群中的行为选择。
IF 1.1 4区 生物学 Q3 BIOLOGY Pub Date : 2024-06-01 Epub Date: 2024-03-05 DOI: 10.1007/s12064-024-00413-8
Matthias Borgstede

The multilevel model of behavioral selection (MLBS) by Borgstede and Eggert (Behav Process 186:104370. 10.1016/j.beproc.2021.104370 , 2021) provides a formal framework that integrates reinforcement learning with natural selection using an extended Price equation. However, the MLBS is so far only formulated for homogeneous populations, thereby excluding all sources of variation between individuals. This limitation is of primary theoretical concern because any application of the MLBS to real data requires to account for variation between individuals. In this paper, I extend the MLBS to account for inter-individual variation by dividing the population into homogeneous sub-populations and including class-specific reproductive values as weighting factors for an individual's evolutionary fitness. The resulting formalism closes the gap between the theoretical underpinnings of behavioral selection and the application of the theory to empirical data, which naturally includes inter-individual variation. Furthermore, the extended MLBS is used to establish an explicit connection between the dynamics of learning and the maximization of individual fitness. These results expand the scope of the MLBS as a general theoretical framework for the quantitative analysis of learning and evolution.

Borgstede 和 Eggert 的行为选择多层次模型(MLBS)(Behav Process 186:104370. 10.1016/j.beproc.2021.104370 , 2021)提供了一个正式框架,利用扩展的普赖斯方程将强化学习与自然选择结合起来。然而,MLBS 到目前为止只针对同质种群,因此排除了个体间的所有变异来源。这一局限性是理论界关注的首要问题,因为任何将 MLBS 应用于真实数据的方法都需要考虑个体之间的变异。在本文中,我通过将种群划分为同质子种群,并将特定类群的生殖值作为个体进化适应性的加权因子,从而扩展了 MLBS 以考虑个体间的变异。由此产生的形式主义缩小了行为选择的理论基础与将理论应用于经验数据之间的差距,而经验数据自然包括个体间的差异。此外,扩展的 MLBS 还用于建立学习动态与个体适应性最大化之间的明确联系。这些研究成果拓展了 MLBS 作为定量分析学习和进化的一般理论框架的范围。
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引用次数: 0
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Theory in Biosciences
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