A method and program for mass quantum chemical calculations of protein—ligand docking complexes

A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed. The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations. The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional diagonalization procedure is at most 0.4 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008.     

A study of the photocatalytic activity of titanium dioxide nanopowders

Photodestruction and adsorption of dyes in aqueous suspensions of nanopowders of titanium dioxide of anatase modification was studied. The photocatalytic activity of titanium dioxide nanopowders was examined in relation to the dispersity of particles and pH of the medium.     

A very special nonexistence theorem for abelian difference sets

It is wellknown that the technique of character sums together with the tools of algebraic number theory is the adequate method for the study of difference sets in abelian groups, compare for instance Ott [5] or Turyn [6]. In this paper we use this method to prove a new non-existence theorem for certain difference sets in abelian groups of order rp^a rp^a , where r 1 2 r \neq 2 and p are distinct primes.     

State of Atoms and Interatomic Distances in Complex Perovskite-like Oxides: XVII.1 Magnetic Dilution of La0.67Ca0.33MnO3 in LaGaO3

A magnetic susceptibility study of solid solutions of calcium-doped lanthanum manganite inlanthanum gallate showed that exchange interactions in clusters of manganese atoms do not change theircharacter with increasing temperature, unlike what is observed with solid solutions on the basis of lanthanumaluminate.     

A bicontinuous structure in some systems with cubic mesophases

A cubic structure of polymer colloid complexes is studied. The technique of the research includes i) an analysis of well-known literature SAXS data; on this basis, ii) constructing a simple model to estimate geometric structure parameters and to obtain a simulated scattering curve; and iii) comparing the model with the real structure obtained from the SAXS data, using the reconstruction of electron density distribution. A bicontinuous structure in cubic mesophases is formed. Dedicated to the memory of Alexander T. Dembo     

Robust Output Tracking Control of an Uncertain Linear System via a Modified Optimal Linear-Quadratic Method

This study investigates the robust output tracking problem for a class of uncertain linear systems. The uncertainties are assumed to be time invariant and to satisfy the matching conditions. According to the selected nominal parameters, an optimal solution with a prescribed degree of stability is determined. Then, an auxiliary input via the use of an adapting factor, connected to the nominal optimal control, is introduced to guarantee the robustness and prescribed degree of stability for the output tracking control of the uncertain linear systems. This method is very simple and effective and can reject bounded uncertainties imposed on the states. A maglev vehicle model example is given to show its effectiveness.     

Covering group and graph of discretized volumes

We consider a discretized volume V consisting of finite, congruent and attached copies of a tile t. We find a group L _V the orbit of which, when applied to t, is just V. We show the connection between the structural matrixQ in the formal solution of a boundary value problem formulated for volume V and the so called auxiliary matrix of the graph Γ _v associated with V. We show boundary value problems to be isomorphic if the graphs associated with the volumes are isomorphic, or, if the covering groups are Sunada pairs.