Diamond kinoform hard X‐ray refractive lenses: design,nanofabrication and testing

Motivated by the anticipated advantageous performance of diamond kinoform refractive lenses for synchrotron X‐ray radiation studies, this report focuses on progress in designing, nanofabricating and testing of their focusing performance. The method involves using lift‐off and plasma etching to reproduce a planar definition of numerically determined kinoform refractive optics. Tests of the focusing action of a diamond kinoform refractive lens at the APS 8‐ID‐I beamline demonstrate angular control of the focal spot.     

Molecular modeling studies, synthesis, and biological evaluation of Plasmodium falciparum enoyl-acyl carrier protein reductase (PfENR) inhibitors

The search for new antimalarial agents is necessary as current drugs in the market become vulnerable due to the emergence of resistance strains of Plasmodium falciparum (P. falciparum). The biosynthetic pathway for fatty acids has been recognized and validated as an important drug target in P.falciparum. One of the important enzymes in this pathway that has a determinant role in completing the cycles of chain elongation is Enoyl-ACP reductase (ENR) also popularly known as FabI. In this paper we report the design, synthesis, and microbial evaluation of inhibitors of Plasmodium enoyl reductase (PfENR). The search for inhibitors involved a virtual screening of the iResearch database with docking simulations. One of the hits was selected and modified to optimize its binding to PfENR; this resulted in the development of analogues of N-benzylidene-4-phenyl-1,3-thiazol-2-amine. The activity of these analogues was predicted from comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models constructed from a dataset of 43 known inhibitors of PfENR. The most promising molecules were synthesized and their structures characterized by spectroscopic techniques. The molecules were screened for in vitro antimalarial activity by whole-cell assay method. Two molecules, viz. VRC-007 and VRC-009, were found to be active at 4.67 and 7.01 μM concentrations, respectively.     

Comments on the effect of liquid layering on the thermal conductivity of nanofluids

This article provides critical examinations of two mathematical models that have been developed in recent years to describe the impact of nano-layering on the enhancement of the effective thermal conductivity of nanofluids. Discrepancy between the two models is found to be an artefact of an incorrect derivation used in one of the models. With correct formulation, both models predict effective thermal conductivity enhancements that are not significantly greater than those predicted by classical Maxwell theory. This study indicates that nano-layering by itself is unable to account for the effective thermal conductivity enhancements observed in nanofluids.     

trans‐Decahydronaphthalene (decalin) from powder diffraction data

The title compound, C₁₀H₁₈, a decalin stereoisomer, crystallizes with Z′ = 0.5 in the space group P2₁/n. The trans‐decalin molecule is located on an inversion centre with both rings in a chair conformation, making for a quasi‐flat overall shape. Despite the absence of hydrogen bonds, it crystallizes easily. In this work the unknown crystal structure of trans‐decalin has been solved and refined using X‐ray powder diffraction data.     

Computer-aided design of chiral ligands. Part III. A novel ligand for asymmetric allylation designed using computational techniques

[reaction: see text] Computer-aided design protocols to identify new chiral ligands for reactions proceeding through well-defined transition states are outlined. Ligand families are discovered via computational screening of large structural databases such as the Cambridge Structural Database. Using this method, a novel cis-decalin ligand has been identified as a chiral auxiliary for the allylboration of aldehydes. Synthesis, resolution, and evaluation revealed that this new auxiliary provided the aldehyde facial approach upon which the design was predicated.     

From atomistic lattice-gas models for surface reactions to hydrodynamic reaction-diffusion equations

Atomistic lattice-gas models for surface reactions can accurately describe spatial correlations and ordering in chemisorbed layers due to adspecies interactions or due to limited mobility of some adspecies. The primary challenge in such modeling is to describe spatiotemporal behavior in the physically relevant "hydrodynamic" regime of rapid diffusion of (at least some) reactant adspecies. For such models, we discuss the development of exact reaction-diffusion equations (RDEs) describing mesoscale spatial pattern formation in surface reactions. Formulation and implementation of these RDEs requires detailed analysis of chemical diffusion in mixed reactant adlayers, as well as development of novel hybrid and parallel simulation techniques. (c) 2002 American Institute of Physics.     

Fluorination of thiocarbonyl compounds with Bis(2-methoxyethyl)aminosulfur trifluoride (Deoxo-fluor reagent): A facile synthesis of gem-difluorides

A variety of thiocarbonyl derivatives (thioketone, thioester, thioamide, dithioester, and dithiocarbamate) were converted to the corresponding gem-difluorides in excellent yields on reaction with the fluorinating agent, bis(2-methoxyethyl)aminosulfur trifluoride, in the presence of SbCl(3).     

Enantiospecific and regioselective rhodium-catalyzed allylic alkylation: diastereoselective approach to quaternary carbon stereogenic centers

The enantiospecific and regioselective rhodium-catalyzed allylic alkylation of a series of chiral nonracemic allylic carbonates, followed by ozonolysis and reductive lactonization, provides a convenient route to optically active gamma-lactones. Sequential alkylation and reductive alkylation furnished the alpha-quaternary-beta-ternary substituted gamma-lactone derivative as a >/=10:1 mixture of diastereoisomers.     

Field applied (FMD) computer simulation of the frequency doubled optical Stark effect

It is shown by field applied molecular dynamics computer simulation (FMD) of liquid water that the frequency doubled optical Stark effect is accompanied by novel second order rise transients which have no known counterpart in orientational theory, based on Langevin/Kielich functions. In the statistically stationary, post transient, steady state, correlation function have been computed which are intricately dependent on the frequency of the pump laser. These transients can be obtained experimentally by modifications of optical Stark effect apparatus for measurement on a femtosecond time scale.