Distant collaboration in drug discovery: the LINK3D project

The work describes the development of novel software supporting synchronous distant collaboration between scientists involved in drug discovery and development projects. The program allows to visualize and share data as well as to interact in real time using standard intranets and Internet resources. Direct visualization of 2D and 3D molecular structures is supported and original tools for facilitating remote discussion have been integrated. The software is multiplatform (MS-Windows, SGI-IRIX, Linux), allowing for a seamless integration of heterogeneous working environments. The project aims to support collaboration both within and between academic and industrial institutions. Since confidentiality is very important in some scenarios, special attention has been paid to security aspects. The article presents the research carried out to gather the requirements of collaborative software in the field of drug discovery and development and describes the features of the first fully functional prototype obtained. Real-world testing activities carried out on this prototype in order to guarantee its adequacy in diverse environments are also described and discussed.In addition to the mentioned institutions the LINK3D Consortium is constituted by     

Spectral problem for an anisotropic elastic waveguide

We consider the homogeneous boundary-value problem of propagation of elastic waves in a hollow anisotropic cylinder with free walls. The problem is solved by a method based on series expansion of traveling-wave amplitudes in powers of the radial coordinate. A dispersion relationship is obtained. The different types of wave motion are analyzed as a function of the degree of anisotropy of the material.Translated from Vychislitel'naya i Prikladnaya Matematika, No. 57, pp. 76–80, 1985.     

New chiral block for cyclopentanoids synthesis

Hydroxymethylation of bicyclic allylsilane, (3aR,6R,6aS)-3,3a,6,6a-tetrahydro-6-(trimethylsilyl)-cyclopenta[c]furan-1-one with formaldehyde by Prins reaction proceeds via S_E2' mechanism with the formation of anti-addition product. Some reactions of obtained (3aS,4S,6aR)-4-(hydroxymethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-1-one were investigated.     

Nanomechanical testing of ODS steels irradiated with 1 MeV/amu heavy ions

Development of oxide dispersion strengthened (ODS) steels, as candidates for fuel claddings for Gen IV nuclear reactors, requires a comprehensive study of their behaviour under operating conditions. In this work, 1.2 MeV/amu Kr and Xe irradiation was used to simulate fission fragment impact. New irradiation approaches with respect to a non-homogeneous damage profile under ion irradiation were proposed. Hardness profiles of irradiated ODS steels were obtained by continuous stiffness measurements with subsequent analysis of size effects according to the Nix–Gao model. It was found, that heavy ion irradiation leads to hardness saturation in ODS steels in a damage dose range of 0.1–1 dpa. Observed hardening is about 20% and is not connected with the radiation stability of Y–Ti–O and Y–Al–O oxide particles in ODS steels as it was studied by TEM.     

Authentication of Rhodiola rosea,Rhodiola quadrifida and Rhodiola rosea liquid extract from the Ukrainian market using HPTLC chromatographic profiles

Abstract

Rhodiola rosea and Rhodiola quadrifida are widely distributed and sold in Eastern Europe. The purpose of this paper was to identify R.rosea, R.quadrifida and Rhodiola rosea liquid extract (RRLE) in the Ukrainian market and bring out adulteration cases using chromatographic characterisation by HPTLC. The multiple samples of R.rosea, R.quadrifida and RRLE were compared; the optimal chromatographic conditions for identification of R.rosea and RRLE based on the presence of rosavins and salidroside as well as for identification of R.quadrifida based on the presence of salidroside were proposed; the specific HPTLC fingerprints were obtained; the acceptance criteria for each product were set. The adulteration cases for R.rosea and RRLE samples were established. The dependence on handling R.rosea and presence of rosavins was determined. It was assumed that low-quality raw materials or inefficient technology process were used for RRLE. The consistency of HPTLC fingerprints for R.quadrifida samples was established.     

Reversible control of free energy and topography of nanostructured surfaces

We describe a facile method for the formation of dynamic nanostructured surfaces based on the modification of porous anodic aluminum oxide with poly(N-isopropyl acrylamide) (PNIPAAm) via surface-initiated atom transfer radical polymerization. The dynamic structure of these surfaces was investigated by atomic force microscopy (AFM), which showed dramatic changes in the surface nanostructure above and below the aqueous lower critical solution temperature of PNIPAAm. These changes in surface structure are correlated with changes in the macroscopic wettability of the surfaces, which was probed by water contact angle measurements. Principal component analysis was used to develop a quantitative correlation between AFM image intensity histograms and macroscopic wettability. Such correlations and dynamic nanostructured surfaces may have a variety of uses.     

Estimation of Ion-Exchange Equilibrium Constant Using Membrane Conductivity Data

Colloid Journal - The possibility of calculating the ionic composition of a membrane and the ion-exchange equilibrium constant on the basis of the concentration dependences of the specific...