A general method for rotational averages

The theory of nonlinear spectroscopy on randomly oriented molecules leads to the problem of averaging molecular quantities over random rotation. We solve this problem for arbitrary tensor rank by deriving a closed-form expression for the rotationally invariant tensor of averaged direction cosine products. From it, we obtain some useful new facts about this tensor. Our results serve to speed the inherently lengthy calculations of nonlinear optics.

Chemoinformatics-based enumeration of chemical libraries: a tutorial

Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases. This paper aims to examine the fundamental concepts of library design and describe how to enumerate virtual libraries using open source tools. To exemplify the enumeration of chemical libraries, we emphasize the use of pre-validated or reported reactions and accessible chemical reagents. This tutorial shows a step-by-step procedure for anyone interested in designing and building chemical libraries with or without chemoinformatics experience. The aim is to explore various methodologies proposed by synthetic organic chemists and explore affordable chemical space using open-access chemoinformatics tools. As part of the tutorial, we discuss three examples of design: a Diversity-Oriented-Synthesis library based on lactams, a bis-heterocyclic combinatorial library, and a set of target-oriented molecules: isoindolinone based compounds as potential acetylcholinesterase inhibitors. This manuscript also seeks to contribute to the critical task of teaching and learning chemoinformatics.

Engineering of Ultrafast High Efficiency Light-Harvesters

Nature provides evidence that there is no fundamental limit for harvesting and funneling nearly all scattered sun-photons onto smaller conversion centers by ultra-fast emergy transfer processes. Recently, a proof-of-principle study showed that this can also be achieved by artificial systems containing light-harvesting pools of randomly oriented molecules that funnel energy to individual, aligned light-redirecting molecules.<br>However, capturing the entire solar spectrum requires engineering of complex multi-element structures considering macroscopic refraction and wave guiding of different spectral ranges of multijunction photovoltaics as well as ultrafast, nanoscopic light-harvesting, energy transfer and funneling, anisotropic absorption and emission and the spectra of a multitude of pigments of different orientations and concentrations. So far, no tool excited that allowed model such structures in one system.<br>Here we present a ray tracing tool allowing to model and analyze such multi-scale structures, including molecular, ultrafast energy transfer and funneling as well as anisotropic absorption and emission as well as micro-and macroscopic waveguiding and raytracing in one tool. We present first results of solar concentrator architectures with the highest theoretical energy conversion efficiency reported so far.<br>A novel tool is provided that allows to construct, model and analyze any desired complex ultrafast light-harvesting/photovoltaic architecture with the highest efficiencies by considering molecular, nanometric energy transfer and funneling as well as microscopic waveguiding and raytracing.

Engineering of Ultrafast High Efficiency Light-Harvesters

Nature provides evidence that there is no fundamental limit for harvesting and funneling nearly all scattered sun-photons onto smaller conversion centers by ultra-fast emergy transfer processes. Recently, a proof-of-principle study showed that this can also be achieved by artificial systems containing light-harvesting pools of randomly oriented molecules that funnel energy to individual, aligned light-redirecting molecules.<br>However, capturing the entire solar spectrum requires engineering of complex multi-element structures considering macroscopic refraction and wave guiding of different spectral ranges of multijunction photovoltaics as well as ultrafast, nanoscopic light-harvesting, energy transfer and funneling, anisotropic absorption and emission and the spectra of a multitude of pigments of different orientations and concentrations. So far, no tool excited that allowed model such structures in one system.<br>Here we present a ray tracing tool allowing to model and analyze such multi-scale structures, including molecular, ultrafast energy transfer and funneling as well as anisotropic absorption and emission as well as micro-and macroscopic waveguiding and raytracing in one tool. We present first results of solar concentrator architectures with the highest theoretical energy conversion efficiency reported so far.<br>A novel tool is provided that allows to construct, model and analyze any desired complex ultrafast light-harvesting/photovoltaic architecture with the highest efficiencies by considering molecular, nanometric energy transfer and funneling as well as microscopic waveguiding and raytracing.

Pain Relieving Effect of-NSAIDs-CAIs Hybrid Molecules: Systemic and Intra-Articular Treatments against Rheumatoid Arthritis

: To study new target-oriented molecules that are active against rheumatoid arthritis-dependent pain, new dual inhibitors incorporating both a carbonic anhydrase (CA)-binding moiety and a cyclooxygenase inhibitor (NSAID) were tested in a rat model of rheumatoid arthritis induced by CFA intra-articular (i.a.) injection. A comparison between a repeated per os treatment and a single i.a. injection was performed. CFA (50 µL) was injected in the tibiotarsal joint, and the effect of per os repeated treatment (1 mg kg−1) or single i.a injection (1 mg ml−1, 50 µL) with NSAIDs-CAIs hybrid molecules, named 4 and 5, was evaluated. The molecules 4 and 5, which were administered daily for 14 days, significantly prevented CFA-induced hypersensitivity to mechanical noxious (Paw pressure test) and non-noxious stimuli (von Frey test), the postural unbalance related to spontaneous pain (Incapacitance test) and motor alterations (Beam balance test). Moreover, to study a possible localized activity, 4 and 5 were formulated in liposomes (lipo 4 and lipo 5, both 1 mg ml-1) and directly administered by a single i.a. injection seven days after CFA injection. Lipo 5 decreased the mechanical hypersensitivity to noxious and non-noxious stimuli and improved motor coordination. Oral and i.a. treatments did not rescue the joint, as shown by the histological analysis. This new class of potent molecules, which is able to inhibit at the same time CA and cyclooxygenase, shows high activity in a preclinical condition of rheumatoid arthritis, strongly suggesting a novel attractive pharmacodynamic profile.

Polarized fluorescence of a crystal having uniaxially oriented molecules by a carbazole-diyl-bridged macrocage

An axially oriented π-electron system is achieved in a single crystal of a macrocage molecule, and polarized fluorescence of the single crystal was observed.