Modified alpha-beta chimeric oligoDNA bearing a multi-conjugate of 2,2-bis(hydroxymethyl)propionic acid-anthraquinone-polyamine exhibited improved and stereo-nonspecific triplex-forming ability

Novel alpha-beta chimeric oligonucleotides bearing a propionic acid derivative of an anthraquinone-polyamine conjugate in the "linker" region sequence-specifically formed a substantially stable alternate-stranded triplex with dsDNA almost regardless of the stereochemistry of the derivative.     

Solving stochastic chemical kinetics by Metropolis-Hastings sampling

This study considers using Metropolis-Hastings algorithm for stochastic simulation of chemical reactions. The proposed method uses SSA (Stochastic Simulation Algorithm) distribution which is a standard method for solving well-stirred chemically reacting systems as a desired distribution. A new numerical solvers based on exponential form of exact and approximate solutions of CME (Chemical Master Equation) is employed for obtaining target and proposal distributions in Metropolis-Hastings algorithm to accelerate the accuracy of the tau-leap method. Samples generated by this technique have the same distribution as SSA and the histogram of samples show it''s convergence to SSA     

A note on slant submanifolds of nearly trans-Sasakian manifolds

The geometry of slant submanifolds of a nearly trans-Sasakian manifold is studied when the tensor field Q is parallel. It is proved that Q is not parallel on the submanifold unless it is anti-invariant and thus the result of [CABRERIZO, J. L.—CARRIAZO, A.—FERNANDEZ, L. M.—FERNANDEZ, M.: Slant submanifolds in Sasakian manifolds, Glasg. Math. J. 42 (2000), 125–138] and [GUPTA, R. S.—KHURSHEED HAIDER, S. M.—SHARFUDIN, A.: Slant submanifolds of a trans-Sasakian manifold, Bull. Math. Soc. Sci. Math. Roumanie (N.S.) 47 (2004), 45–57] are generalized.     

Robust nonlinear optimization with conic representable uncertainty set

The robust optimization methodology is known as a popular method dealing with optimization problems with uncertain data and hard constraints. This methodology has been applied so far to various convex conic optimization problems where only their inequality constraints are subject to uncertainty. In this paper, the robust optimization methodology is applied to the general nonlinear programming (NLP) problem involving both uncertain inequality and equality constraints. The uncertainty set is defined by conic representable sets, the proposed uncertainty set is general enough to include many uncertainty sets, which have been used in literature, as special cases. The robust counterpart (RC) of the general NLP problem is approximated under this uncertainty set. It is shown that the resulting approximate RC of the general NLP problem is valid in a small neighborhood of the nominal value. Furthermore a rather general class of programming problems is posed that the robust counterparts of its problems can be derived exactly under the proposed uncertainty set. Our results show the applicability of robust optimization to a wider area of real applications and theoretical problems with more general uncertainty sets than those considered so far. The resulting robust counterparts which are traditional optimization problems make it possible to use existing algorithms of mathematical optimization to solve more complicated and general robust optimization problems.     

A presentation for reduced extended affine weyl groups

In 1985 K. Saito [Sal] introduced the concept of an extended affine Weyl group (EAWG), the Weyl group of an extended affine root system (EARS). In [A2, Section 5J, we gave a presentation called “a presentation by conjugation” for the class of EAWGs of index zero, a subclass of EAWGs. In this paper we will give a presentation wh.ich we call a “generalized present.ation by conjugation” for the class of reduced EAWGs. If the extended affine Weyl group is of index zero this presentation reduces to “a presentation by conjugation”. Our main result states that when the nullity of the EARS is 2, these two presentations coincide that is, EAWGs of nullity 2 have “a presentation by conjugation”. In [ST] another presentation for EAWGs of nullity 2 is given.     

Preparation of magnetically recoverable Fe3O4–graphene oxide catalyst by green method and its application for reduction of nitropyrimidine in aqueous medium

Research on Chemical Intermediates - Magnetic graphene oxide (GO)/amino-functionalized Fe3O4 nanocomposite was prepared using tannic acid as binder. For this purpose, Fe3O4 nanoparticles were...     

Theoretical Prediction of Adsorption Properties of Carmustine Drug on Various Sites of the Outer Surface of the Single-Walled Boron Nitride Nanotube and Investigation of Urea Effect on Drug Delivery by DFT and MD

In this work, the adsorption behavior of Carmustine (BCNU) drug over the (6,0) zigzag single-wall boron nitride nanotube (SWBNNT) is studied by means of density functional theory calculations and molecular dynamics simulations (MD). The calculated adsorption energies proved that the adsorption of BCNU molecule on SWBNNT is a physisorption process. The natural bond orbital calculations demonstrated that existence of a charge transfer from the SWBNNT to the BCNU molecule. Moreover, quantum theory of atoms in molecules showed that the hydrogen bonds and electrostatic interactions are two major factors contributed to the overall stabilities of the complexes. Furthermore, interaction of BCNU with the surface of single wall BNNT at 310 K and 1 bar in the present of water and different concentration of Urea molecules has been studied by MD simulation. The MD results confirm that the highest number of hydrogen bond and the lowest value of Lennard-Jones (L-J) energy between nanotube and drug exist in the simulation system with concentration of 1 mol L^?1 Urea.     

Electronic and optical properties of quaternary selenides for optoelectronic applications: Insights from DFT+U-computations

The optical properties, electronic charge density, electronic structure of the new layered selenides materials, BaGdCuSe₃, CsUCuSe₃, CsZrCuSe₃, and CsGdZnSe₃ compounds have been calculated by using the full potential and linear augmented plane wave (FP-LAPW) methods as applied in the WIEN2k package, which is based on the density functional theory. The ALnMSe3 compound's structure of these was (A = Cs, Ba; Ln = Zr, Gd, U; M = Cu, Zn) is composed of (n = 1, 2) layers, which might be separated by A atoms. It is to be observed that there is strong hybridization between the s, p, and d states of Zr, Gd, and Cu atoms. Around the gadolinium atom, the charge density contours are completely circular, but the Gadolinium “Gd” atom shows an ionic nature. To calculate the refractive index, we used Kramer's Kronig correlations with the imaginary part dielectric function. The decrease in the refractive index is due to the lack of probability for direct excitation of the electrons, resulting in a loss of energy. The value of the static refractive index for all reference compounds is about 1.75–2.25, which is indication that the material used in optoelectronic devices.