Simple model for transport phenomena: microscopic construction of Maxwell demonlike engine

We present a microscopic Hamiltonian framework to develop Maxwell demonlike engine. Our model consists of an equilibrium thermal bath and a nonequilibrium bath, latter generated by driving with an external stationary, Gaussian noise. The engine we develop can be considered as a device to extract work by modifying internal fluctuations. Our theoretical analysis focuses on finding the essential ingredients necessary for generating fluctuation induced transport under nonequilibrium condition. An important outcome of our model is that the net motion occurs when the nonlinear bath is modulated by the external noise, creating the nonzero effective temperature even when the temperature of both the baths are the same.     

Microwave‐induced perchloric acid catalyzed novel solvent‐free synthesis of 4‐aryl‐3,4‐dihydropyrimidones via biginelli condensation

We report here domestic microwave‐induced perchloric acid‐catalyzed solvent‐free synthesis of various 4‐aryl‐3,4‐dihydropyrimidones for the first time. In all the cases the yields are excellent and the mechanism follows a simple Biginelli condensation to produce the dihydropyrimidones in a few seconds. This procedure has been successfully employed to synthesize the mitotic kinesin EG5 inhibitor Monastrol (Figure I).     

Comparison of Aqueous and Non-Aqueous Treatments of Cellulose to Reduce Copper-Catalyzed Oxidation Processes

Summary. The present paper examines oxidative degradation of cellulose catalyzed by presence of Cu¹⁺and Cu²⁺ ions in the context of historic paper conservation treatments. Aqueous treatments of degraded papers further spread transition metal ions, such as copper, across the fibre matrix, and therefore augment the detrimental effect of these ions. In the paper industry, the inhibiting effects of magnesium ions on metal-catalyzed degradation of cellulose contaminated with metal impurities have been observed. Also, magnesium compounds dissolved in alcoholic or aqueous solutions are generally used in paper conservation as deacidification agents. Paper samples with artificially produced copper corrosion served as mock-ups for examination and comparison of different treatments which focused on the inhibiting effect of magnesium and antioxidants. Analytical examination of molecular weight distribution, carbonyl content, carboxyl content, and surface pH was performed. Results show an inhibiting effect of magnesium on copper-catalyzed cellulose degradation, although less pronounced than expected.     

A Serendipitous One-Pot Cyanation/Hydrolysis/Enamide Formation: Direct Access to 3-Methyleneisoindolin-1-ones

A direct, one-pot conversion of 2’-haloacetophenones to 3-methyleneisoindolin-1-one scaffolds using CuCN as the sole reagent without the need for moisture-free or anaerobic conditions is reported. This serendipitously discovered transformation with a broad substrate scope provides a significantly different route towards these important scaffolds. The scope of the method has also been further extended towards the synthesis of three special scaffolds, which are analogous to various bio-active drugs.     

A Novel Synthesis of Densely Functionalized 3,4-β-Lactam Fused 1,4-Oxazepane via Tandem-7-exo-trig Intramolecular Oxa-Michael Reaction

Moscow University Chemistry Bulletin - A versatile and chemoselective intramolecular oxa-Michael reaction of α,β-unsaturated ester tethered on a prebuilt stereodefined β-lactam ring...     

Tailoring enzyme-rich environmental DNA clones: a source of enzymes for generating libraries of unnatural natural products

A detailed bioinformatics analysis of six glycopeptide biosynthetic gene clusters isolated from soil environmental DNA (eDNA) megalibraries indicates that a subset of these gene clusters contains collections of tailoring enzymes that are predicted to result in the production of new glycopeptide congeners. In particular, sulfotransferases appear in eDNA-derived gene clusters at a much higher frequency than would be predicted from the characterization of glycopeptides from cultured Actinomycetes . Enzymes found on tailoring-enzyme-rich eDNA clones associated with these six gene clusters were used to produce a series of new sulfated glycopeptide derivatives in both in vitro and in vivo derivatization studies. The derivatization of known natural products with eDNA-derived tailoring enzymes is likely to be a broadly applicable strategy for generating libraries of new natural product variants.     

A model validation and consensus building environment

Over half of the failures in drug development are due to problems with the absorption, distribution, metabolism, excretion, and toxicity, or ADME/Tox properties of a candidate compound. The utilization of in silico tools to predict ADME/Tox and physicochemical properties holds great potential for reducing the attrition rate in drug research and development, as this technology can prioritize candidate compounds in the pharmaceutical R&D pipeline. However, a major concern surrounding the use of in silico ADME/Tox technology is the reliability of the property predictions. Bio-Rad Laboratories, Inc. has created a computational environment that addresses these concerns. This environment is referred to as KnowItAll. Within this platform are encoded a number of ADME/Tox predictors, the ability to validate these predictors with/without in-house data and models, as well as build a 'consensus' model that may be a much better model than any of the individual predictive model. The KnowItAll system can handle two types of predictions: real number and categorical classification.