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Evolutionary dynamics of a lattice dimer: a toy model for stability vs. affinity trade-offs in proteins 晶格二聚体的进化动力学:蛋白质稳定性与亲和力权衡的玩具模型
Pub Date : 2023-10-13 DOI: 10.1088/1751-8121/acfddc
Emanuele Loffredo, Elisabetta Vesconi, Rostam Razban, Orit Peleg, Eugene Shakhnovich, Simona Cocco, Remi Monasson
Abstract Understanding how a stressor applied on a biological system shapes its evolution is key to achieving targeted evolutionary control. Here we present a toy model of two interacting lattice proteins to quantify the response to the selective pressure defined by the binding energy. We generate sequence data of proteins and study how the sequence and structural properties of dimers are affected by the applied selective pressure, both during the evolutionary process and in the stationary regime. In particular we show that internal contacts of native structures lose strength, while inter-structure contacts are strengthened due to the folding-binding competition. We discuss how dimerization is achieved through enhanced mutability on the interacting faces, and how the designability of each native structure changes upon introduction of the stressor.
了解施加在生物系统上的应激源如何影响其进化是实现有针对性的进化控制的关键。在这里,我们提出了两个相互作用的晶格蛋白的玩具模型,以量化对结合能定义的选择压力的响应。我们生成了蛋白质的序列数据,并研究了在进化过程和静止状态下,二聚体的序列和结构特性如何受到施加的选择压力的影响。特别是,我们发现原生结构的内部接触失去了强度,而结构间的接触由于折叠结合竞争而得到加强。我们讨论了如何通过增强相互作用面的可变性来实现二聚化,以及在引入应力源时每个天然结构的可设计性如何变化。
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引用次数: 0
Inhomogeneous entropy production in active crystals with point imperfections 具有点缺陷的活性晶体中的非均匀熵产生
Pub Date : 2023-10-12 DOI: 10.1088/1751-8121/ad02cc
Lorenzo Caprini, Hartmut Lowen, Umberto Marini Bettolo Marconi
Abstract The presence of defects in solids formed by active particles breaks their discrete translational symmetry. As a consequence, many of their properties become space-dependent and different from those characterizing perfectly ordered structures. Motivated by recent numerical investigations concerning the nonuniform distribution of entropy production and its relation to the configurational properties of active systems, we study theoretically and numerically the spatial profile of the entropy production rate when an active solid contains an isotopic mass defect. The theoretical study of such an imperfect active crystal is conducted by employing a perturbative analysis that considers the perfectly ordered harmonic solid as a reference system. The perturbation theory predicts a nonuniform profile of the entropy production extending over large distances from the position of the impurity. The entropy production rate decays exponentially to its bulk value with a typical healing length that coincides with the correlation length of the spatial velocity correlations characterizing
the perfect active solids in the absence of impurities. The theory is validated against numerical simulations of an active Brownian particle crystal in two dimensions with Weeks-Chandler-Andersen repulsive interparticle potential.
由活性粒子形成的固体中缺陷的存在打破了它们的离散平移对称性。因此,它们的许多性质变得依赖于空间,与那些具有完美有序结构特征的性质不同。基于近年来关于熵产的非均匀分布及其与活性体系构型性质的关系的数值研究,我们从理论上和数值上研究了当活性固体含有同位素质量缺陷时熵产率的空间分布。采用微扰分析,以完全有序谐波固体为参照系,对这种不完全活性晶体进行了理论研究。微扰理论预测了从杂质位置向远处延伸的熵产生的非均匀分布。熵产率呈指数衰减到其体积值,具有典型的愈合长度,该长度与表征无杂质的完美活性固体的空间速度相关性的相关长度一致。通过对具有Weeks-Chandler-Andersen粒子间排斥势的二维活跃布朗粒子晶体的数值模拟验证了该理论。
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the perfect active solids in the absence of impurities. The theory is validated against numerical simulations of an active Brownian particle crystal in two dimensions with Weeks-Chandler-Andersen repulsive interparticle potential.","PeriodicalId":16785,"journal":{"name":"Journal of Physics A","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136014644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Arctic curves of the four-vertex model 四顶点模型的北极曲线
Pub Date : 2023-10-12 DOI: 10.1088/1751-8121/ad02ce
Ivan Nikolaevich Burenev, Filippo Colomo, Andrea Maroncelli, Andrei Georgievich Pronko
Abstract We consider the four-vertex model with a special choice of fixed boundary conditions giving rise to limit shape phenomena. More generally, the considered boundary conditions relate vertex models to scalar products of off-shell Bethe states, boxed plane partitions, and fishnet diagrams in quantum field theory. In the scaling limit, the model exhibits the emergence of an arctic curve separating a central disordered region from six frozen `corners' of ferroelectric or anti-ferroelectric type. We determine the analytic expression of the interface by means of the Tangent Method. We supplement this heuristic method with an alternative, rigorous derivation of the arctic curve. This is based on the exact evaluation of suitable correlation functions, devised to detect spatial transition from order to disorder, in terms of the partition function of some discrete log-gas associated to the orthogonalizing measure of the Hahn polynomials. As a by-product, we also deduce that the arctic curve's fluctuations are governed by the Tracy-Widom distribution.
摘要考虑具有特殊选择的固定边界条件的四顶点模型,该模型会产生极限形状现象。更一般地说,所考虑的边界条件将顶点模型与量子场论中的脱壳贝特态、箱形平面分区和渔网图的标量积联系起来。在尺度极限下,模型显示出一条北极曲线的出现,将中心无序区与铁电或反铁电类型的六个冻结“角”分开。用切线法确定了界面的解析表达式。我们用北极曲线的另一种严格的推导来补充这种启发式方法。这是基于适当的相关函数的精确评估,设计用于检测从有序到无序的空间过渡,根据与哈恩多项式的正交化度量相关的一些离散对数-气体的配分函数。作为一个副产品,我们还推断出北极曲线的波动受特蕾西-威登分布的支配。
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引用次数: 1
Gleason’s theorem for composite systems 复合系统的格里森定理
Pub Date : 2023-10-12 DOI: 10.1088/1751-8121/acfbcb
Markus Frembs, Andreas Döring
Abstract Gleason’s theorem (Gleason 1957 J. Math. Mech. 6 885) is an important result in the foundations of quantum mechanics, where it justifies the Born rule as a mathematical consequence of the quantum formalism. Formally, it presents a key insight into the projective geometry of Hilbert spaces, showing that finitely additive measures on the projection lattice extend to positive linear functionals on the algebra of bounded operators . Over many years, and by the effort of various authors, the theorem has been broadened in its scope from type I to arbitrary von Neumann algebras (without type I 2 factors). Here, we prove a generalisation of Gleason’s theorem to composite systems. To this end, we strengthen the original result in two ways: first, we extend its scope to dilations in the sense of Naimark (1943 Dokl. Akad. Sci. SSSR 41 359) and Stinespring (1955 Proc. Am. Math. Soc. 6 211) and second, we require consistency with respect to dynamical correspondences on the respective (local) algebras in the composition (Alfsen and Shultz 1998 Commun. Math. Phys. 194 87). We show that neither of these conditions changes the result in the single system case, yet both are necessary to obtain a generalisation to bipartite systems.
格里森定理(Gleason 1957)。力学。6885)是量子力学基础中的一个重要结果,它证明了玻恩法则是量子形式主义的一个数学结果。形式上,它提出了对希尔伯特空间的射影几何的一个重要见解,表明在投影格上的有限加性测度扩展到有界算子代数上的正线性泛函。多年来,在许多作者的努力下,这个定理的范围已经从I型扩展到任意的冯诺依曼代数(没有I型2因子)。本文证明了格里森定理在复合系统中的推广。为此,我们以两种方式加强了原始结果:首先,我们将其范围扩展到Naimark (1943 Dokl)意义上的扩张。Akad。科学。SSSR 41 359)和《春天》(1955 Proc. Am。数学。Soc. 6 211),其次,我们需要关于组成(Alfsen和Shultz 1998 common)中各自(局部)代数上的动态对应的一致性。数学。物理学报,1994,87)。我们证明了这两个条件都不能改变单系统情况下的结果,但是这两个条件对于推广到二部系统是必要的。
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引用次数: 2
Integrability and BRST invariance from BF topological theory 基于BF拓扑理论的可积性和BRST不变性
Pub Date : 2023-10-12 DOI: 10.1088/1751-8121/acff9b
A Restuccia, A Sotomayor
Abstract We consider the Becchi, Rouet, Stora and Tyutin (BRST) invariant effective action of the non-abelian BF topological theory in two dimensions with gauge group S l ( 2 , R ) . By considering different gauge fixing conditions, the zero-curvature field equation gives rise to several well known integrable equations. We prove that each integrable equation together with the associated ghost field evolution equation, obtained from the BF theory, is a BRST invariant system with an infinite sequence of BRST invariant conserved quantities. We construct explicitly the systems and the BRST transformation laws for the Korteweg-de Vries (KdV) sequence (including the KdV, mKdV and CKdV equations) and Harry Dym integrable equation.
摘要考虑非阿贝尔BF拓扑理论在具有规范群s1 (2, R)的二维空间中的Becchi, Rouet, Stora和Tyutin (BRST)不变有效作用。通过考虑不同的规范固定条件,零曲率场方程得到了几个著名的可积方程。我们证明了由BF理论得到的每一个可积方程及其相关的鬼场演化方程都是一个BRST不变系统,具有BRST不变守恒量的无穷序列。我们明确地构造了Korteweg-de Vries (KdV)序列(包括KdV、mKdV和CKdV方程)和Harry Dym可积方程的系统和BRST变换律。
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引用次数: 0
Creation rate of Dirac particles at a point source 点源处狄拉克粒子的产生速率
Pub Date : 2023-10-11 DOI: 10.1088/1751-8121/acfe62
Joscha Henheik, Roderich Tumulka
Abstract Only recently has it been possible to construct a self-adjoint Hamiltonian that involves the creation of Dirac particles at a point source in 3d space. Its definition makes use of an interior-boundary condition. Here, we develop for this Hamiltonian a corresponding theory of the Bohmian configuration. That is, we (non-rigorously) construct a Markov jump process ( Q t ) t R in the configuration space of a variable number of particles that is | ψ t | 2 -distributed at every time t and follows Bohmian trajectories between the jumps. The jumps correspond to particle creation or annihilation events and occur either to or from a configuration with a particle located at the source. The process is the natural analog of Bell’s jump process, and a central piece in its construction is the determination of the rate of particle creation. The construction requires an analysis of the asymptotic behavior of the Bohmian trajectories near the source. We find that the particle reaches the source with radial speed 0, but orbits around the source infinitely many times in finite time before absorption (or after emission).
直到最近才有可能构造一个涉及在三维空间中点源处创建狄拉克粒子的自伴随哈密顿量。它的定义利用了一个内边界条件。在这里,我们为这个哈密顿量建立了一个相应的波西米亚位形理论。也就是说,我们(非严格地)构造了一个马尔可夫跳跃过程(Q t) t∈R,这个过程是在每次t时刻分布的可变粒子数的位形空间中,并且在跳跃之间遵循波希米亚轨迹。跳跃对应于粒子产生或湮灭事件,发生在粒子位于源的配置中或从配置中。这个过程是贝尔跳跃过程的自然模拟,其结构的核心部分是确定粒子产生的速度。这种构造需要对波希曼轨迹在源附近的渐近行为进行分析。我们发现粒子以径向速度0到达源,但在吸收前(或发射后)的有限时间内绕源无限次运行。
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引用次数: 0
Schrödinger dynamics in length-scale hierarchy: From spatial rescaling to Huygens-like proliferation of Gaussian wavepackets Schrödinger长度尺度层次中的动力学:从空间重尺度到高斯波包的惠更斯扩散
Pub Date : 2023-10-10 DOI: 10.1088/1751-8121/acfe63
Kazuo Takatsuka
Abstract Studying possible laws, rules, and mechanisms of time-evolution of quantum wavefunctions leads to deeper understanding about the essential nature of the Schrödinger dynamics and interpretation on what the quantum wavefunctions are. As such, we attempt to clarify the mechanical and geometrical processes of deformation and bifurcation of a Gaussian wavepacket of the Maslov type from the viewpoint of length-scale hierarchy in the wavepacket size relative to the range of relevant potential functions. Following the well-known semiclassical view that (1) Newtonian mechanics gives a phase space geometry, which is to be projected onto configuration space to determine the basic amplitude of a wavefunction (the primitive semiclassical mechanics), our study proceeds as follows. (2) The quantum diffusion arising from the quantum kinematics makes the Gaussian exponent complex-valued, which consequently broadens the Gaussian amplitude and brings about a specific quantum phase. (3) The wavepacket is naturally led to bifurcation (branching), when the packet size gets comparable with or larger than the potential range. (4) Coupling between the bifurcation and quantum diffusion induces the Huygens-principle like wave dynamics. (5) All these four processes are collectively put into a path integral form. We discuss some theoretical consequences from the above analyses, such as (i) a contrast between the δ -function-like divergence of a wavefunctions at focal points and the mesoscopic finite-speed shrink of a Gaussian packet without instantaneous collapse, (ii) the mechanism of release of the zero-point energy to external dynamics and that of tunneling, (iii) relation between the resultant stochastic quantum paths and wave dynamics, and so on.
研究量子波函数的时间演化可能的规律、规律和机制,有助于更深入地理解Schrödinger动力学的本质,并解释量子波函数是什么。因此,我们试图从相对于相关势函数范围的波包大小的长度尺度层次的角度阐明马斯洛夫型高斯波包的变形和分岔的力学和几何过程。根据著名的半经典观点(1)牛顿力学给出相空间几何,该相空间几何将被投影到位形空间以确定波函数的基本振幅(原始半经典力学),我们的研究进行如下。(2)量子运动学引起的量子扩散使高斯指数复值,从而使高斯振幅变宽,产生特定的量子相位。(3)当包的大小与潜在范围相当或大于潜在范围时,波包自然会产生分叉(分支)。(4)分岔与量子扩散之间的耦合导致了类惠更斯原理的波动动力学。(5)这四个过程共同构成一个路径积分形式。我们讨论了上述分析的一些理论结果,如:(i)焦点处波函数的δ函数类散度与高斯包的介观有限速度收缩之间的对比,(ii)零点能量向外部动力学的释放机制与隧道效应的释放机制,(iii)由此产生的随机量子路径与波动动力学之间的关系,等等。
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引用次数: 0
Resonances in the Hulthén potential: benchmark calculations, critical behaviors, and interference effects 胡尔特萨姆电势中的共振:基准计算、临界行为和干涉效应
Pub Date : 2023-10-10 DOI: 10.1088/1751-8121/acfe65
Zi Xi Hu, Li Guang Jiao, Aihua Liu, Yuan Cheng Wang, Henry E Montgomery, Yew Kam Ho, Stephan Fritzsche
Abstract We perform benchmark calculations of resonance states in the Hulthén potential by employing the uniform complex-scaling generalized pseudospectral method. Complex resonance energies for states with the lowest four orbital angular momenta are reported for a wide range of screening parameters where their positions lie above the threshold. Our results are in good agreement with previous J -matrix predictions, but differ significantly from the complex-scaling calculations based on oscillator basis set. By tracing the resonance poles via bound-resonance transition as the screening parameter increases, we successfully identify the electronic configurations of the numerically obtained resonances. The asymptotic laws for resonance position and width near the critical transition region are extracted, and their connections with the bound-state asymptotic law and Wigner threshold law, respectively, are disclosed. We further find that the birth of a new resonance will distort the trajectories of adjacent higher-lying resonances, while even if two resonances are exactly degenerate in real energy position, they can still be treated as near-isolated resonances provided their widths are significantly different in magnitude.
摘要采用均匀复标度广义伪谱方法对hulthsamn势的共振态进行基准计算。在较宽的筛选参数范围内,当它们的位置高于阈值时,报道了具有最低四个轨道角动量的态的复共振能量。我们的结果与先前的J矩阵预测很好地一致,但与基于振荡器基集的复杂缩放计算有很大不同。随着筛选参数的增加,通过边界共振跃迁追踪共振极点,我们成功地识别了数值计算得到的共振的电子构型。提取了临界过渡区附近共振位置和宽度的渐近律,并分别揭示了它们与束缚态渐近律和Wigner阈值律的联系。我们进一步发现,新共振的产生会扭曲相邻高能级共振的轨迹,而即使两个共振在实际能量位置上完全简并,只要它们的宽度在量级上有显著差异,它们仍然可以被视为近孤立共振。
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引用次数: 0
The Lévy flight foraging hypothesis: comparison between stationary distributions and anomalous diffusion lsamvy飞行觅食假说:平稳分布与异常扩散的比较
Pub Date : 2023-10-10 DOI: 10.1088/1751-8121/ad01ff
Serena Dipierro, Giovanni Giacomin, Enrico Valdinoci
Abstract We consider a stationary prey in a given region of space and we aim at detecting optimal foraging strategies.&#xD;&#xD;On the one hand, when the prey is uniformly distributed, the best possible strategy for the forager is to be stationary and uniformly distributed in the same region.&#xD;&#xD;On the other hand, in several biological settings, foragers cannot be completely stationary, therefore we investigate the best seeking strategy for L'evy foragers in terms of the corresponding L'evy exponent. In this case, we show that the best strategy depends on the region size in which the prey is located: large regions exhibit optimal seeking strategies close to Gaussian random walks, while&#xD;small regions favor L'evy foragers with small fractional exponent.&#xD;&#xD;We also consider optimal strategies in view of the Fourier transform of the distribution of a stationary prey. When this distribution is supported in a suitable volume, then the foraging efficiency functional is monotone increasing with respect to the L'evy exponent&#xD;and accordingly the optimal strategy is given by the Gaussian dispersal.&#xD;If instead the Fourier transform of the distribution of a stationary prey is supported in the complement of a suitable volume, then the foraging efficiency functional is monotone decreasing with respect to the L'evy exponent and therefore the optimal strategy is given by a null fractional exponent (which in turn corresponds, from a biological standpoint, to a strategy of ``ambush'' type).&#xD;&#xD;We will devote a rigorous quantitative analysis also to emphasize some specific differences between the one-dimensional and the higher-dimensional cases.
摘要考虑在给定的空间区域中有一个静止的猎物,我们的目标是寻找最优的觅食策略。一方面,当猎物均匀分布时,觅食者的最佳策略是在同一区域内保持静止和均匀分布。 因此,我们根据相应的L'evy指数来研究L'evy觅食者的最佳寻找策略。在这种情况下,我们证明了最佳策略取决于猎物所在区域的大小:大区域表现出接近高斯随机行走的最优寻找策略,而小区域则倾向于分数指数较小的L'evy觅食者。我们还考虑了静止猎物分布的傅里叶变换。当该分布支持在合适的体积内时,则觅食效率泛函相对于L' evi指数呈单调递增,因此最优策略由高斯分散给出。如果在合适的体积内支持静止猎物分布的傅里叶变换,则那么,觅食效率泛函相对于L'evy指数是单调递减的,因此,最优策略是由零分数指数给出的(从生物学的角度来看,这反过来对应于“伏击”型策略)。我们还将进行严格的定量分析,以强调一维和高维情况之间的一些具体区别。
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引用次数: 0
Exact coefficients of finite-size corrections in the Ising model withBrascamp-Kunz boundary conditions and their relationships forstrip and cylindrical geometries 带brascamp - kunz边界条件的Ising模型中有限尺寸修正的精确系数及其与条形几何的关系
Pub Date : 2023-10-09 DOI: 10.1088/1751-8121/acf96b
Nickolay Izmailian, Ralph Kenna, Vladimir Papoyan
Abstract We derive exact finite-size corrections for the free energy F of the Ising model on the square lattice with Brascamp–Kunz boundary conditions. We calculate ratios r p ( ρ ) of p th coefficients of F for the infinitely long cylinder ( ) and the infinitely long Brascamp–Kunz strip ( ) at varying values of the aspect ratio . Like previous studies have shown for the two-dimensional dimer model, the limiting values p of r p ( ρ ) exhibit abrupt anomalous behavior at certain values of ρ . These critical values of ρ and the limiting values of the finite-size-expansion-coefficient ratios differ, however, between the two models.
摘要我们在具有Brascamp-Kunz边界条件的方形晶格上,导出了Ising模型的自由能F的精确有限尺寸修正。我们计算了无限长圆柱体()和无限长布拉斯坎普-昆兹带()在不同宽高比值下的系数r p (ρ)。就像以前的研究表明的二维二聚体模型一样,r p (ρ)的极限值p→∞在某些ρ值下表现出突然的异常行为。然而,在两种模型之间,ρ的临界值和有限尺寸-膨胀-系数比值的极限值是不同的。
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引用次数: 0
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Journal of Physics A
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