Phase field modeling of hysteresis in sessile drops

We propose a novel approach to describe wetting of plane solid surfaces by liquid drops. A two-dimensional nonconserved phase field variable is employed to distinguish between wetted and nonwetted regions on the surface. The imbalance in the Young's force provides for the exchange of relative stability of the two phases. The three-phase contact line tension arises from the gradient energy and contact angle hysteresis from the kinetic coefficient. Using this theory, we discuss contact angle hysteresis on chemically heterogeneous surfaces. We show significant departure from the classical Cassie theory, which is attributed to defect pinning of the continuous triple line.     

Discovery of Cell‐Permeable Inhibitors That Target the BRCT Domain of BRCA1 Protein by Using a Small‐Molecule Microarray

BRCTs are phosphoserine‐binding domains found in proteins involved in DNA repair, DNA damage response and cell cycle regulation. BRCA1 is a BRCT domain‐containing, tumor‐suppressing protein expressed in the cells of breast and other human tissues. Mutations in BRCA1 have been found in ca. 50 % of hereditary breast cancers. Cell‐permeable, small‐molecule BRCA1 inhibitors are promising anticancer agents, but are not available currently. Herein, with the assist of microarray‐based platforms, we have discovered the first cell‐permeable protein–protein interaction (PPI) inhibitors against BRCA1. By targeting the (BRCT)₂ domain, we showed compound 15 a and its prodrug 15 b inhibited BRCA1 activities in tumor cells, sensitized these cells to ionizing radiation‐induced apoptosis, and showed synergistic inhibitory effect when used in combination with Olaparib (a small‐molecule inhibitor of poly‐ADP‐ribose polymerase) and Etoposide (a small‐molecule inhibitor of topoisomerase II). Unlike previously reported peptide‐based PPI inhibitors of BRCA1, our compounds are small‐molecule‐like and could be directly administered to tumor cells, thus making them useful for future studies of BRCA1/PARP‐related pathways in DNA damage and repair response, and in cancer therapy.     

Oxidative amidation of benzyl alcohols with amino acid esters mediated by N-hydroxysuccinimide/phenyliodine diacetate

A simple protocol involving metal-free oxidative amidation of benzyl alcohols with amino acid esters has been presented. The amidation proceeds in a radical pathway unlike in conventional metal-mediated extrusion of dihydrogen. The method is advantageous in terms of metal-free conditions, nonexpensive commercial starting substrates. Also various substituents in the starting materials are tolerated and sterically hindered amino acid side chains could provide good yields of amide products.     

A ‘stack’ model of rate-independent polycrystals

A novel ‘stack’ model of a rate-independent polycrystal, which extends the ‘ALAMEL’ model of Van Houtte et al. (2005) is proposed. In the ‘stack’ model, stacks of N neighboring ‘ALAMEL’ domains collectively accommodate the imposed macroscopic deformation while deforming such that velocity and traction continuity with their neighbors is maintained. The flow law and consistency conditions are derived and an efficient solution methodology based on the linear programming technique is given. The present model is applied to study plastic deformation of an idealized two-dimensional polycrystal under macroscopically imposed plane-strain tension and simple shear constraints. Qualitative and quantitative variations in the predicted macroscopic and microscopic response with N are presented. The constraint on individual ‘ALAMEL’ domains diminishes with stack size N but saturates for large N. Computational effort associated with the present model is analyzed and found to be well within one order of magnitude greater than that required to solve the classical Taylor model. Furthermore, implementation of the consistency conditions is found to reduce computation time by at least 50%.     

Evaluation of the enantiomeric resolution of 7,8-dihydroxy-7,8-dihydrobenzo[a]-pyrene and its 6-fluoro and 6-bromo derivatives on polysaccharide-derived stationary phases

The enantiomeric resolution and the elution order of (+/-)-trans-7,8-dihydrodiols of benzo[a]pyrene and its 6-fluoro and 6-bromo derivatives were analyzed on three polysaccharide-based columns: Daicel Chiralcel CA-I (cellulose triacetate), OF, and OG [cellulose tris(4-chloro- and 4-methylphenylcarbamate)]. For comparison, the separation of (+/-)-1,1'-bi-2-naphthol was evaluated on the OG and OF columns. Possibly similar interactions of (S)-1,1'-bi-2-naphthol and (7S,8S)-isomers of 6-halo-7,8-dihydroxy-7,8-dihydrobenzo[a]pyrene with the chiral sorbent are suggested.