Master Constraint Operator in Loop Quantum Gravity

We introduce a master constraint operator $\hat{\mathbf{M}}$ densely defined in the diffeomorphism invariant Hilbert space in loop quantum gravity, which corresponds classically to the master constraint in the programme. It is shown that $\hat{\mathbf{M}}$ is positive and symmetric, and hence has its Friedrichs self-adjoint extension. The same conclusion is tenable for an alternative master operator $\hat{\mathbf{M'}}$, whose quadratic form coincides with the one proposed by Thiemann. So the master constraint programme for loop quantum gravity can be carried out in principle by employing either of the two operators.Comment: 11 pages, significant modification in section 2, accepted for publication in Phys. Lett.

Theoretical Study on Highly Active Bifunctional Metalloporphyrin Catalysts for the Coupling Reaction of Epoxides with Carbon Dioxide

Highly active bifunctional metalloporphyrin catalysts were developed for the coupling reaction of epoxides with CO2 to produce cyclic carbonates. The bifunctional catalysts have both quaternary ammonium halide groups and a metal center. To elucidate the roles of these catalytic groups, DFT calculations were performed. Control reactions using tetrabutylammonium halide as a catalyst were also investigated for comparison. In the present article, the results of our computational studies are overviewed. The computational results are consistent with the experimental data and are useful for elucidating the structure-activity relationship. The key features responsible for the high catalytic activity of the bifunctional catalysts are as follows: 1) the cooperative action of the halide anion (nucleophile) and the metal center (Lewis acid); 2) the near-attack conformation, leading to the efficient opening of the epoxide ring in the rate-determining step; and 3) the conformational change of the quaternary ammonium cation to stabilize various anionic species generated during catalysis, in addition to the robustness (thermostability) of the catalysts

Extracting the hierarchical organization of complex systems

Extracting understanding from the growing ``sea'' of biological and socio-economic data is one of the most pressing scientific challenges facing us. Here, we introduce and validate an unsupervised method that is able to accurately extract the hierarchical organization of complex biological, social, and technological networks. We define an ensemble of hierarchically nested random graphs, which we use to validate the method. We then apply our method to real-world networks, including the air-transportation network, an electronic circuit, an email exchange network, and metabolic networks. We find that our method enables us to obtain an accurate multi-scale descriptions of a complex system.Comment: Figures in screen resolution. Version with full resolution figures available at http://amaral.chem-eng.northwestern.edu/Publications/Papers/sales-pardo-2007.pd

An optimization model for metabolic pathways

This article is available open access through the publisher’s website through the link below. Copyright @ The Author 2009.Motivation: Different mathematical methods have emerged in the post-genomic era to determine metabolic pathways. These methods can be divided into stoichiometric methods and path finding methods. In this paper we detail a novel optimization model, based upon integer linear programming, to determine metabolic pathways. Our model links reaction stoichiometry with path finding in a single approach. We test the ability of our model to determine 40 annotated Escherichia coli metabolic pathways. We show that our model is able to determine 36 of these 40 pathways in a computationally effective manner. Contact: [email protected] Supplementary information: Supplementary data are available at Bioinformatics online (http://bioinformatics.oxfordjournals.org/cgi/content/full/btp441/DC1)

Dynamics of Scalar Field in Polymer-like Representation

In recent twenty years, loop quantum gravity, a background independent approach to unify general relativity and quantum mechanics, has been widely investigated. We consider the quantum dynamics of a real massless scalar field coupled to gravity in this framework. A Hamiltonian operator for the scalar field can be well defined in the coupled diffeomorphism invariant Hilbert space, which is both self-adjoint and positive. On the other hand, the Hamiltonian constraint operator for the scalar field coupled to gravity can be well defined in the coupled kinematical Hilbert space. There are 1-parameter ambiguities due to scalar field in the construction of both operators. The results heighten our confidence that there is no divergence within this background independent and diffeomorphism invariant quantization approach of matter coupled to gravity. Moreover, to avoid possible quantum anomaly, the master constraint programme can be carried out in this coupled system by employing a self-adjoint master constraint operator on the diffeomorphism invariant Hilbert space.Comment: 24 pages, accepted for pubilcation in Class. Quant. Gra

Uniqueness of radial solutions for the fractional Laplacian

We prove general uniqueness results for radial solutions of linear and nonlinear equations involving the fractional Laplacian $(-\Delta)^s$ with $s \in (0,1)$ for any space dimensions $N \geq 1$. By extending a monotonicity formula found by Cabre and Sire \cite{CaSi-10}, we show that the linear equation $(-\Delta)^s u+ Vu = 0$ in $\mathbb{R}^N$ has at most one radial and bounded solution vanishing at infinity, provided that the potential $V$ is a radial and non-decreasing. In particular, this result implies that all radial eigenvalues of the corresponding fractional Schr\"odinger operator $H=(-\Delta)^s + V$ are simple. Furthermore, by combining these findings on linear equations with topological bounds for a related problem on the upper half-space $\mathbb{R}^{N+1}_+$, we show uniqueness and nondegeneracy of ground state solutions for the nonlinear equation $(-\Delta)^s Q + Q - |Q|^{\alpha} Q = 0$ in $\mathbb{R}^N$ for arbitrary space dimensions $N \geq 1$ and all admissible exponents $\alpha >0$. This generalizes the nondegeneracy and uniqueness result for dimension N=1 recently obtained by the first two authors in \cite{FrLe-10} and, in particular, the uniqueness result for solitary waves of the Benjamin--Ono equation found by Amick and Toland \cite{AmTo-91}.Comment: 38 pages; revised version; various typos corrected; proof of Lemma 8.1 corrected; discussion of case \kappa_* =1 in the proof of Theorem 2 corrected with new Lemma A.2; accepted for publication in Comm. Pure. Appl. Mat

Metabolite essentiality elucidates robustness of Escherichia coli metabolism

Complex biological systems are very robust to genetic and environmental changes at all levels of organization. Many biological functions of Escherichia coli metabolism can be sustained against single-gene or even multiple-gene mutations by using redundant or alternative pathways. Thus, only a limited number of genes have been identified to be lethal to the cell. In this regard, the reaction-centric gene deletion study has a limitation in understanding the metabolic robustness. Here, we report the use of flux-sum, which is the summation of all incoming or outgoing fluxes around a particular metabolite under pseudo-steady state conditions, as a good conserved property for elucidating such robustness of E. coli from the metabolite point of view. The functional behavior, as well as the structural and evolutionary properties of metabolites essential to the cell survival, was investigated by means of a constraints-based flux analysis under perturbed conditions. The essential metabolites are capable of maintaining a steady flux-sum even against severe perturbation by actively redistributing the relevant fluxes. Disrupting the flux-sum maintenance was found to suppress cell growth. This approach of analyzing metabolite essentiality provides insight into cellular robustness and concomitant fragility, which can be used for several applications, including the development of new drugs for treating pathogens.Comment: Supplements available at http://stat.kaist.ac.kr/publication/2007/PJKim_pnas_supplement.pd