Discrimination between Olfactory Receptor Agonists and Non‐agonists

A joint approach combining free‐energy calculations and calcium‐imaging assays on the broadly tuned human 1G1 olfactory receptor is reported. The free energy of binding of ten odorants was computed by means of molecular‐dynamics simulations. This state function allows separating the experimentally determined eight agonists from the two non‐agonists. This study constitutes a proof‐of‐principle for the computational deorphanization of olfactory receptors.     

Underestimated Color Centers: Defects as Useful Reducing Agents in Lanthanide‐Activated Luminescent Materials

Inorganic hosts, such as SrB₄O₇ or certain nitrides, intrinsically stabilize Eu²⁺ even when the dopant is an Eu³⁺‐based precursor and reducing conditions are not employed in the synthesis. Although this concept is well known in the synthesis of phosphorescent materials, the mechanistic details are scarcely understood. Herein, we demonstrate that trapped charge carriers, such as color centers, can also act as redox partners to stabilize certain oxidation states of activators. Eu‐activated CsMgCl₃ and CsMgBr₃ are used as examples. Upon doping with EuCl₃ and in the absence of reducing conditions during the synthesis, dominant cyan or green luminescence from Eu²⁺ ions was observed. Photoluminescence spectroscopy at 10 K revealed that the reduction is correlated to color centers localized at defects. Although defects are typically undesired in phosphors, we have shown that their role may be underestimated and they could be used on purpose in the preparation of selected inorganic phosphors.     

Determination of Pesticide Ethion by Linear Sweep Stripping Voltammetry

IntroductionOrganophosphorus pesticides( OPPs) are widelyused in agriculture as insecticides, but they are foundto contaminate agricultural products such as fruits andvegetables to variable extents. Because of their toxicproperties[1,2]and the potential r…     

Rheological properties of filled polymers

The rheological properties of two model suspensions using a Newtonian polymeric matrix are presented and discussed in light of results presented in the literature. It is shown that particle-particle interactions in concentrated suspensions are responsible for a gel-type behavior at very small strain and strain hardening at a critical strain. Suspensions of concentrated colloidal particles in a Newtonian matrix behave like typical viscoelastic molten polymers, but the properties are strongly dependent on the solids dispersion, and strain at small strain. A simple rheological model is proposed to describe the shear viscosity of these suspensions.     

Approximation Algorithms for Steiner and Directed Multicuts

In this paper we consider theSteiner multicutproblem. This is a generalization of the minimum multicut problem where instead of separating nodepairs, the goal is to find a minimum weight set of edges that separates all givensetsof nodes. A set is considered separated if it is not contained in a single connected component. We show anO(log³(kt)) approximation algorithm for the Steiner multicut problem, wherekis the number of sets andtis the maximum cardinality of a set. This improves theO(t log k) bound that easily follows from the previously known multicut results. We also consider an extension of multicuts to directed case, namely the problem of finding a minimum-weight set of edges whose removal ensures that none of the strongly connected components includes one of the prespecifiedknode pairs. In this paper we describe anO(log² k) approximation algorithm for this directed multicut problem. Ifk ? n, this represents an improvement over theO(log n log log n) approximation algorithm that is implied by the technique of Seymour.     

Optimal control of the Stokes equations: conforming and non-conforming finite element methods under reduced regularity

This paper deals with a control-constrained linear-quadratic optimal control problem governed by the Stokes equations. It is concerned with situations where the gradient of the velocity field is not bounded. The control is discretized by piecewise constant functions. The state and the adjoint state are discretized by finite element schemes that are not necessarily conforming. The approximate control is constructed as projection of the discrete adjoint velocity in the set of admissible controls. It is proved that under certain assumptions on the discretization of state and adjoint state this approximation is of order 2 in L ²(Ω). As first example a prismatic domain with a reentrant edge is considered where the impact of the edge singularity is counteracted by anisotropic mesh grading and where the state and the adjoint state are approximated in the lower order Crouzeix-Raviart finite element space. The second example concerns a nonconvex, plane domain, where the corner singularity is treated by isotropic mesh grading and state and adjoint state can be approximated by a couple of standard element pairs.     

Stopping rules and backward error analysis for bound-constrained optimization

Termination criteria for the iterative solution of bound-constrained optimization problems are examined in the light of backward error analysis. It is shown that the problem of determining a suitable perturbation on the problem’s data corresponding to the definition of the backward error is analytically solvable under mild assumptions. Moreover, a link between existing termination criteria and this solution is clarified, indicating that some standard measures of criticality may be interpreted in the sense of backward error analysis. The backward error problem is finally considered from the multicriteria optimization point of view and some numerical illustration is provided.     

Approximation of stationary solutions of Gaussian driven stochastic differential equations

We study sequences of empirical measures of Euler schemes associated to some non-Markovian SDEs: SDEs driven by Gaussian processes with stationary increments. We obtain the functional convergence of this sequence to a stationary solution to the SDE. Then, we end the paper by some specific properties of this stationary solution. We show that, in contrast to Markovian SDEs, its initial random value and the driving Gaussian process are always dependent. However, under an integral representation assumption, we also obtain that the past of the solution is independent of the future of the underlying innovation process of the Gaussian driving process.