On the Vekua Pair in Spheroidal Geometry and its Role in Solving Boundary Value Problems

The Vekua pair forms a transformation between the kernel of the Laplace's and the kernel of the Helmholtz's operator. In fact, it provides an interior solution of the Helmholtz's equation once an interior harmonic function is given, and conversely, given an interior solution of the Helmhotz's equation an interior harmonic function is constructed. Consequently, it seems that the Vekua connection offers the perfect ground to obtain solutions of boundary value problems connected with Helmholtz operator. Vekua expressed his transformation in spherical coordinates. Nevertheless, when a change of coordinates is applied, the transformation assumes a much more complicated form, but it still remains a very useful technique for dealing with solutions of the equations of Laplace and Helmholtz. Here we extend the Vekua theory to a new integral transformation pair concerning solutions of the aforementioned operators in exterior domains. In addition, the form of the Vekua transformation is analyzed in spheroidal coordinates and its implication to boundary value problems is investigated.     

Sharp general local estimates for dyadic-like maximal operators and related Bellman functions

For each 1?q<p we precisely evaluate the main Bellman functions associated with the local Lp→Lq estimates of the dyadic maximal operator on Rn. Actually we do that in the more general setting of tree-like maximal operators and with respect to general convex and increasing growth functions. We prove that these Bellman functions equal to analogous extremal problems for the Hardy operator which can be viewed as a symmetrization principle for such operators. Under certain mild conditions on the growth functions we show that for the latter extremals exist (although for the original Bellman functions do not) and analyzing them we give a determination of the corresponding Bellman function.     

Deleting Outliers in Robust Regression with Mixed Integer Programming

In robust regression we often have to decide how many are the unusual observations, which should be removed from the sample in order to obtain better fitting for the rest of the observations. Generally, we use the basic principle of LTS, which is to fit the majority of the data, identifying as outliers those points that cause the biggest damage to the robust fit. However, in the LTS regression method the choice of default values for high break down-point affects seriously the efficiency of the estimator. In the proposed approach we introduce penalty cost for discarding an outlier, consequently, the best fit for the majority of the data is obtained by discarding only catastrophic observations. This penalty cost is based on robust design weights and high break down-point residual scale taken from the LTS estimator. The robust estimation is obtained by solving a convex quadratic mixed integer programming problem, where in the objective function the sum of the squared residuals and penalties for discarding observations is minimized. The proposed mathematical programming formula is suitable for small-sample data. Moreover, we conduct a simulation study to compare other robust estimators with our approach in terms of their efficiency and robustness.     

The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide

The correct balance between attractive, repulsive and peptide hydrogen bonding interactions must be attained for proteins to fold correctly. To investigate these important contributors, we sought a comparison of the folding between two 25-residues peptides, the influenza A M2 protein transmembrane domain (M2TM) and the 25-Ala (Ala₂₅). M2TM forms a stable α-helix as is shown by circular dichroism (CD) experiments. Molecular dynamics (MD) simulations with adaptive tempering show that M2TM monomer is more dynamic in nature and quickly interconverts between an ensemble of various α-helical structures, and less frequently turns and coils, compared to one α-helix for Ala₂₅. DFT calculations suggest that folding from the extended structure to the α-helical structure is favored for M2TM compared with Ala₂₅. This is due to CH⋯O attractive interactions which favor folding to the M2TM α-helix, and cannot be described accurately with a force field. Using natural bond orbital (NBO) analysis and quantum theory atoms in molecules (QTAIM) calculations, 26 CH⋯O interactions and 22 NH⋯O hydrogen bonds are calculated for M2TM. The calculations show that CH⋯O hydrogen bonds, although individually weaker, have a cumulative effect that cannot be ignored and may contribute as much as half of the total hydrogen bonding energy, when compared to NH⋯O, to the stabilization of the α-helix in M2TM. Further, a strengthening of NH⋯O hydrogen bonding interactions is calculated for M2TM compared to Ala₂₅. Additionally, these weak CH⋯O interactions can dissociate and associate easily leading to the ensemble of folded structures for M2TM observed in folding MD simulations.     

Coarse topological transitivity on open cones and coarsely J-class and D-class operators

We generalize the concept of coarse hypercyclicity, introduced by Feldman in [13], to that of coarse topological transitivity on open cones. We show that a bounded linear operator acting on an infinite dimensional Banach space with a coarsely dense orbit on an open cone is hypercyclic and a coarsely topologically transitive (mixing) operator on an open cone is topologically transitive (mixing resp.). We also “localize” these concepts by introducing two new classes of operators called coarsely J-class and coarsely D  -class operators and we establish some results that may make these classes of operators potentially interesting for further studying. Namely, we show that if a backward unilateral weighted shift on l²(N)$l^2(\mathbb{N})$ is coarsely J-class (or D  -class) on an open cone then it is hypercyclic. Then we give an example of a bilateral weighted shift on l^∞(Z)$l^{\infty }(\mathbb{Z})$ which is coarsely J-class, hence it is coarsely D-class, and not J  -class. Note that, concerning the previous result, it is well known that the space l^∞(Z)$l^{\infty }(\mathbb{Z})$ does not support J-class bilateral weighted shifts, see [10]. Finally, we show that there exists a non-separable Banach space which supports no coarsely D-class operators on open cones. Some open problems are added.     

All-optical modulation based on electromagnetically induced transparency

We numerically investigate the implementation of all-optical absorption modulation of electromagnetic pulses by a medium that exhibits electromagnetically induced transparency. The quantum system is modelled as a three-level Λ-type system that interacts with two electromagnetic pulses, a probe pulse and a coupling pulse. The dynamics of the system is described by the coupled Maxwell-density matrix equations, and we explore the dependence of the optical modulation efficiency on the parameters of the system.     

How wall properties control diffusion in grooved nanochannels: a molecular dynamics study

The effect of a geometrically-rough wall, amplified by its degree of wettability and stiffness on diffusion coefficient in cases of fluid flow in nanochannels is studied by non-equilibrium molecular dynamics. Diffusion coefficient values, either inside the grooves or as average channel values are affected by the rough wall characteristics. A significant anisotropy along the directions parallel and normal to the flow is observed inside the grooves, while a critical value of groove length below which this anisotropy is enhanced exists. Wall wettability is the property that affects diffusion the most and could be a means of controlling its behavior.