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.     

Best proximity point theorems for contractive mappings

This article is concerned with some new best proximity point theorems for principal cyclic contractive mappings, proximal cyclic contractive mappings, and proximal contractive mappings. As a consequence, an interesting fixed point theorem, due to Edelstein, for a contractive mapping is obtained from all those best proximity point theorems.     

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.     

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.     

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.     

Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases

To explain drug resistance by computer simulations at the molecular level, we first have to assess the accuracy of theoretical predictions. Herein we report an application of the molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) technique to the ranking of binding affinities of the inhibitor saquinavir with the wild type (WT) and three resistant mutants of HIV-1 protease: L90M, G48V, and G48V/L90M. For each ligand-protein complex we report 10 ns of fully unrestrained molecular dynamics (MD) simulations with explicit solvent. We investigate convergence, internal consistency, and model dependency of MM/PBSA ligand binding energies. Converged enthalpy and entropy estimates produce ligand binding affinities within 1.5 kcal/mol of experimental values, with a remarkable level of correlation to the experimentally observed ranking of resistance levels. A detailed analysis of the enthalpic/entropic balance of drug-protease interactions explains resistance in L90M in terms of a higher vibrational entropy than in the WT complex, while G48V disrupts critical hydrogen bonds at the inhibitor's binding site and produces an altered, more unfavorable balance of Coulomb and polar desolvation energies.