The situation is all the more challenging and richer in complex high-dimensional settings (many interacting species, many niches, etc.), which feature qualitatively new phenomena, and where theory is still lacking. Here we show that high-diversity metacommunities can persist in dynamically-fluctuating states for extremely long periods of time without extinctions, and with a diversity well above that attained at equilibrium. We describe the quantitative conditions for these endogenous fluctuations, and the key fingerprints which would distinguish them from external perturbations.

We establish a theoretical framework for the many-species dynamics, derived from statistical physics of out-of-equilibrium systems. These settings present unique challenges, and observed behaviors may be counter-intuitive, making specialized theoretical techniques an indispensable tool. Our theory exactly maps the many-species problem to that of a single representative species (metapopulation). This allows us to draw connections with existing theory on perturbed metapopulations, while accounting for unique properties of endogenous feedbacks at high diversity.

]]>This article explores how probabilistic programming can be used to simulate quantum correlations in an EPR experimental setting. Probabilistic programs are based on standard probability which cannot produce quantum correlations. In order to address this limitation, a hypergraph formalism was programmed which both expresses the measurement contexts of the EPR experimental design as well as associated constraints. Four contemporary open source probabilistic programming frameworks were used to simulate an EPR experiment in order to shed light on their relative effectiveness from both qualitative and quantitative dimensions. We found that all four probabilistic languages successfully simulated quantum correlations. Detailed analysis revealed that no language was clearly superior across all dimensions, however, the comparison does highlight aspects that can be considered when using probabilistic programs to simulate experiments in quantum physics.

]]>The Quantum Trajectories Method (QTM) is one of the frequently used methods for studying open quantum systems. The main idea of this method is the evolution of wave functions which describe the system (as functions of time). Then, so-called quantum jumps are applied at a randomly selected point in time. The obtained system state is called as a trajectory. After averaging many single trajectories, we obtain the approximation of the behavior of a quantum system. This fact also allows us to use parallel computation methods. In the article, we discuss the QTM package which is supported by the MPI technology. Using MPI allowed utilizing the parallel computing for calculating the trajectories and averaging them—as the effect of these actions, the time taken by calculations is shorter. In spite of using the C++ programming language, the presented solution is easy to utilize and does not need any advanced programming techniques. At the same time, it offers a higher performance than other packages realizing the QTM. It is especially important in the case of harder computational tasks, and the use of MPI allows improving the performance of particular problems which can be solved in the field of open quantum systems.

]]>The exploration of hybrid quantum-classical algorithms and programming models on noisy near-term quantum hardware has begun. As hybrid programs scale towards classical intractability, validation and benchmarking are critical to understanding the utility of the hybrid computational model. In this paper, we demonstrate a newly developed quantum circuit simulator based on tensor network theory that enables intermediate-scale verification and validation of hybrid quantum-classical computing frameworks and programming models. We present our tensor-network quantum virtual machine (TNQVM) simulator which stores a multi-qubit wavefunction in a compressed (factorized) form as a matrix product state, thus enabling single-node simulations of larger qubit registers, as compared to brute-force state-vector simulators. Our simulator is designed to be extensible in both the tensor network form and the classical hardware used to run the simulation (multicore, GPU, distributed). The extensibility of the TNQVM simulator with respect to the simulation hardware type is achieved via a pluggable interface for different numerical backends (e.g., ITensor and ExaTENSOR numerical libraries). We demonstrate the utility of our TNQVM quantum circuit simulator through the verification of randomized quantum circuits and the variational quantum eigensolver algorithm, both expressed within the eXtreme-scale ACCelerator (XACC) programming model.

]]>The transfer of protons through proton translocating channels is a complex process, for which direct samplings of different protonation states and side chain conformations in a transition network calculation provide an efficient, bias-free description. In principle, a new transition network calculation is required for every unsampled change in the system of interest, e.g. an unsampled protonation state change, which is associated with significant computational costs. Transition networks void of or including an unsampled change are termed unperturbed or perturbed, respectively. Here, we present a prediction method, which is based on an extensive coarse-graining of the underlying transition networks to speed up the calculations. It uses the minimum spanning tree and a corresponding sensitivity analysis of an unperturbed transition network as initial guess and refinement parameter for the determination of an unknown, perturbed transition network. Thereby, the minimum spanning tree defines a sub-network connecting all nodes without cycles and minimal edge weight sum, while the sensitivity analysis analyzes the stability of the minimum spanning tree towards individual edge weight reductions. Using the prediction method, we are able to reduce the calculation costs in a model system by up to 80%, while important network properties are maintained in most predictions.

]]>We present a method to solve the binding problem by using a quantum algorithm for the retrieval of associations from associative memory during visual scene analysis. The problem is solved by mapping the information representing different objects into superposition by using entanglement and Grover’s amplification algorithm.

]]>To investigate the relationship between atomic topology, vibrational and electronic properties and superconductivity of bismuth, a 216-atom amorphous structure (*a-Bi*216) was computer-generated using our *undermelt-quench* approach. Its pair distribution function compares well with experiment. The calculated electronic and vibrational densities of states (eDOS and vDOS, respectively) show that the amorphous eDOS is about 4 times the crystalline at the Fermi energy, whereas for the vDOS the energy range of the amorphous is roughly the same as the crystalline but the shapes are quite different. A simple BCS estimate of the possible crystalline superconducting transition temperature gives an upper limit of 1.3 mK. The e-ph coupling is more preponderant in *a-Bi* than in crystalline bismuth (*x-Bi*) as indicated by the *λ* obtained via McMillan’s formula, *λ*^{c} = 0.24 and experiment *λ*^{a} = 2.46. Therefore with respect to *x-Bi*, superconductivity in *a-Bi* is enhanced by the higher values of *λ* and of eDOS at the Fermi energy.

Novel group quantitative structure-property relationship (QSPR) models on the thermodynamic properties of PBXTHs were presented, by the multiple linear regression (MLR) analysis method. Four thermodynamic properties were studied: the entropy (*S*^{θ}), the standard enthalpy of formation (Δ_{f}*H*^{θ}), the standard Gibbs energy of formation (Δ_{f}*G*^{θ}), and the relative standard Gibbs energy of formation (Δ_{R}*G*^{θ}). The results by the formula indicate that the calculated and predicted data in this study are in good agreement with those in literature and the deviation is within the experimental errors. To validate the estimation reliability for internal samples and the predictive ability for other samples, leave-one-out (LOO) cross validation (CV) and external validation were performed, and the results show that the models are satisfactory.

The -player quantum games are analyzed that use an Einstein-Podolsky-Rosen (EPR) experiment, as the underlying physical setup. In this setup, a player’s strategies are not unitary transformations as in alternate quantum game-theoretic frameworks, but a classical choice between two directions along which spin or polarization measurements are made. The players’ strategies thus remain identical to their strategies in the mixed-strategy version of the classical game. In the EPR setting the quantum game reduces itself to the corresponding classical game when the shared quantum state reaches zero entanglement. We find the relations for the probability distribution for -qubit GHZ and W-type states, subject to general measurement directions, from which the expressions for the players’ payoffs and mixed Nash equilibrium are determined. Players’ payoff matrices are then defined using linear functions so that common two-player games can be easily extended to the -player case and permit analytic expressions for the Nash equilibrium. As a specific example, we solve the Prisoners’ Dilemma game for general . We find a new property for the game that for an even number of players the payoffs at the Nash equilibrium are equal, whereas for an odd number of players the cooperating players receive higher payoffs. By dispensing with the standard unitary transformations on state vectors in Hilbert space and using instead rotors and multivectors, based on Clifford’s geometric algebra (GA), it is shown how the N-player case becomes tractable. The new mathematical approach presented here has wide implications in the areas of quantum information and quantum complexity, as it opens up a powerful way to tractably analyze N-partite qubit interactions.

]]>Expression quantitative trait (eQTL) studies are a powerful tool for identifying genetic variants that affect levels of messenger RNA. Since gene expression is controlled by a complex network of gene-regulating factors, one way to identify these factors is to search for interaction effects between genetic variants and mRNA levels of transcription factors (TFs) and their respective target genes. However, identification of interaction effects in gene expression data pose a variety of methodological challenges, and it has become clear that such analyses should be conducted and interpreted with caution. Investigating the validity and interpretability of several interaction tests when screening for eQTL SNPs whose effect on the target gene expression is modified by the expression level of a transcription factor, we characterized two important methodological issues. First, we stress the scale-dependency of interaction effects and highlight that commonly applied transformation of gene expression data can induce or remove interactions, making interpretation of results more challenging. We then demonstrate that, in the setting of moderate to strong interaction effects on the order of what may be reasonably expected for eQTL studies, standard interaction screening can be biased due to heteroscedasticity induced by true interactions. Using simulation and real data analysis, we outline a set of reasonable minimum conditions and sample size requirements for reliable detection of variant-by-environment and variant-by-TF interactions using the heteroscedasticity consistent covariance-based approach.

]]>The antioxidant activity of naturally occurring stilbene compounds piceatannol (PIC) and isorhapontigenin (ISO) scavenging two free radicals (NO and NO_{2}) were studied using density functional theory (DFT) method. Four reaction mechanisms have been considered: hydrogen atom transfer (HAT), radical adduct formation (RAF), single electron transfer (SET), and sequential proton loss electron transfer (SPLET). The reaction channels in water solution were traced independently, and the respective thermodynamic and kinetic parameters were obtained. We found PIC and ISO scavenge NO mainly through RAF mechanism, and scavenge NO_{2} through HAT mechanism. The capacity of PIC scavenging NO_{2} is much higher than ISO, but the reactivity of scavenging NO is lower than ISO.

Enzymes are proteins that accelerate intracellular chemical reactions often by factors of 10^{5}−10^{12}*s*^{−1}. We propose the structure and function of enzymes represent the thermodynamic expression of heritable information encoded in DNA with post-translational modifications that reflect intra- and extra-cellular environmental inputs. The 3 dimensional shape of the protein, determined by the genetically-specified amino acid sequence and post translational modifications, permits geometric interactions with substrate molecules traditionally described by the key-lock best fit model. Here we apply Kullback-Leibler (K-L) divergence as metric of this geometric “fit” and the information content of the interactions. When the K-L ‘distance’ between interspersed substrate *p*_{n} and enzyme *r*_{n} positions is *minimized*, the information state, reaction probability, and reaction rate are *maximized*. The latter obeys the Arrhenius equation, which we show can be derived from the geometrical principle of minimum K-L distance. The derivation is first limited to optimum substrate positions for fixed sets of enzyme positions. However, maximally improving the key/lock fit, called ‘induced fit,’ requires *both* sets of positions to be varied optimally. We demonstrate this permits and is maximally efficient if the key and lock particles *p*_{n,} *r*_{n} are quantum entangled because the level of entanglement obeys the same *minimized* value of the Kullback-Leibler distance that occurs when all *p*_{n} ≈ *r*_{n}. This implies interchanges *p*_{n} ⇄ *br*_{n} randomly taking place during a reaction successively improves key/lock fits, reducing the activation energy *E*_{a} and increasing the reaction rate *k*. Our results demonstrate the summation of heritable and environmental information that determines the enzyme spatial configuration, by decreasing the K-L divergence, is converted to thermodynamic work by reducing *E*_{a} and increasing *k* of intracellular reactions. Macroscopically, enzyme information increases the order in living systems, similar to the Maxwell demon *gedanken*, by selectively accelerating specific reaction thus generating both spatial and temporal concentration gradients.

Because of the importance of ultra-wideband (UWB) radar in various applications, short pulse generation in UWB systems has attracted a lot of attention in recent years. In order to shorten the pulse, nonlinear transmission line (NLTL) is imported, which expands the application of step recovery diode (SRD) for pulse generation. Detailed analysis and equations for this SRD and NLTL-based pulse generation are provided and verified by simulation and experimental results. Factors that could cause pulse waveform distortions are also analyzed. The generator circuit presented in this paper generates 130ps and 3.3V pulse, which can be used in UWB radar systems that require sub-nanosecond pulses.

]]>The breast cancer suppressor BRCA2 controls the recombinase RAD51 in the reactions that mediate homologous DNA recombination, an essential cellular process required for the error-free repair of DNA double-stranded breaks. The primary mode of interaction between BRCA2 and RAD51 is through the BRC repeats, which are ∼35 residue peptide motifs that interact directly with RAD51 *in vitro*. Human BRCA2, like its mammalian orthologues, contains 8 BRC repeats whose sequence and spacing are evolutionarily conserved. Despite their sequence conservation, there is evidence that the different human BRC repeats have distinct capacities to bind RAD51. A previously published crystal structure reports the structural basis of the interaction between human BRC4 and the catalytic core domain of RAD51. However, no structural information is available regarding the binding of the remaining seven BRC repeats to RAD51, nor is it known why the BRC repeats show marked variation in binding affinity to RAD51 despite only subtle sequence variation. To address these issues, we have performed fluorescence polarisation assays to indirectly measure relative binding affinity, and applied computational simulations to interrogate the behaviour of the eight human BRC-RAD51 complexes, as well as a suite of BRC cancer-associated mutations. Our computational approaches encompass a range of techniques designed to link sequence variation with binding free energy. They include MM-PBSA and thermodynamic integration, which are based on classical force fields, and a recently developed approach to computing binding free energies from large-scale quantum mechanical first principles calculations with the linear-scaling density functional code onetep. Our findings not only reveal how sequence variation in the BRC repeats directly affects affinity with RAD51 and provide significant new insights into the control of RAD51 by human BRCA2, but also exemplify a palette of computational and experimental tools for the analysis of protein-protein interactions for chemical biology and molecular therapeutics.

Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAA_{OXO} > XAA_{ENOL}. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAA_{OXO}* < XAA_{ENOL}*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical.

The framework for playing quantum games in an Einstein-Podolsky-Rosen (EPR) type setting is investigated using the mathematical formalism of geometric algebra (GA). The main advantage of this framework is that the players' strategy sets remain identical to the ones in the classical mixed-strategy version of the game, and hence the quantum game becomes a proper extension of the classical game, avoiding a criticism of other quantum game frameworks. We produce a general solution for two-player games, and as examples, we analyze the games of Prisoners' Dilemma and Stag Hunt in the EPR setting. The use of GA allows a quantum-mechanical analysis without the use of complex numbers or the Dirac Bra-ket notation, and hence is more accessible to the non-physicist.

]]>There has been a strong recent interest in applying quantum theory (QT) outside physics, including in cognitive science. We analyze the applicability of QT to two basic properties in opinion polling. The first property (response replicability) is that, for a large class of questions, a response to a given question is expected to be repeated if the question is posed again, irrespective of whether another question is asked and answered in between. The second property (question order effect) is that the response probabilities frequently depend on the order in which the questions are asked. Whenever these two properties occur together, it poses a problem for QT. The conventional QT with Hermitian operators can handle response replicability, but only in the way incompatible with the question order effect. In the generalization of QT known as theory of positive-operator-valued measures (POVMs), in order to account for response replicability, the POVMs involved must be conventional operators. Although these problems are not unique to QT and also challenge conventional cognitive theories, they stand out as important unresolved problems for the application of QT to cognition. Either some new principles are needed to determine the bounds of applicability of QT to cognition, or quantum formalisms more general than POVMs are needed.

]]>We present a scheme to use external quantum devices using the universal quantum computer previously constructed. We thereby show how the universal quantum computer can utilize networked quantum information resources to carry out local computations. Such information may come from specialized quantum devices or even from remote universal quantum computers. We show how to accomplish this by devising universal quantum computer programs that implement well known oracle based quantum algorithms, namely the Deutsch, Deutsch-Jozsa, and the Grover algorithms using external black-box quantum oracle devices. In the process, we demonstrate a method to map existing quantum algorithms onto the universal quantum computer.

]]>In this study, the ground state energies of face-centered cubic Hubbard clusters are analyzed using the Lanczos method. Examination of the ground state energy as a function of the number of particle per site *n* showed an energy minimum for face-centered cubic structures. This energy minimum decreased in *n* with increasing coulombic interaction parameter *U*. We found that the ground state energy had a minimum at *n* = 0.6, when *U* = 3*W*, where *W* denotes the non-interacting energy bandwidth and the face-centered cubic structure was ferromagnetic. These results, when compared with the properties of nickel, shows strong similarity with other finite temperature analyses in the literature and supports the Hirsh’s conjecture that the interatomic direct exchange interaction dominates in driving the system into a ferromagnetic phase.

There is an urgent need for rapid and reliable methods able to detect melamine in animal feed. In this study, a quick, simple, and sensitive method for the determination of melamine content in animal feed was developed using surface-enhanced Raman spectroscopy on fabricated Ag nanorod (AgNR) array substrates with a one-step sample extraction procedure. The AgNR array substrates washed by HNO_{3} solvent (10^{−7} M) and methanol and showed the good stability within 6 months. The Raman shift at △*ν* = 682 cm^{−1} was used as the characteristic melamine peak in the calculations. Sufficient linearity was obtained in the 2–200 μg·g^{−1} range (*R*^{2} = 0.926). The limits of detection and quantification were 0.9 and 2 μg·g^{−1}, respectively. The recovery rates were 89.7–93.3%, with coefficients of variation below 2.02%. The method showed good accuracy compared with the tradition GC-MS analysis. This new protocol only need 2 min to fininsh the detection which could be developed for rapid onsite screening of melamine contamination in quality control and market surveillance applications.