Circular dichroism spectroscopy of catalyst preequilibrium in asymmetric autocatalysis of pyrimidyl alkanol.

Mechanistic understanding of the asymmetric autocatalysis of pyrimidyl alkanol is a highly attractive and challenging topic due to its unique feature of amplification of enantiomeric excess. Circular dichroism spectroscopic analysis of this reaction allows monitoring of the structual changes of possible catalyst precursors in the solution state and shows characteristic temperature and solvent dependence. TD-DFT calculations suggest that these spectral changes are induced by a dimer-tetramer equilibrium of zinc alkoxides.

Asymmetric autocatalysis triggered by triglycine sulfate with switchable chirality by altering the direction of the applied electric field.

Triglycine sulfate (TGS) acts as a chiral trigger for asymmetric autocatalysis with amplification of enantiomeric excess, i.e., the Soai reaction. Therefore, molecular chirality of highly enantioenriched organic compounds is controlled by a ferroelectric crystal TGS, whose polarization is altered by an electric field.

Prediction of fracture lines of the calcaneus using a three-dimensional finite element model.

The various lines of calcaneal fractures indicate their complex nature and make their treatment challenging. There is still much debate regarding the position and direction of these fracture lines, even for the primary fracture line. The computed tomography-based finite element model is known to provide accurate predictions of fracture loads and virtual fracture locations for the femur and distal radius. This study aimed to establish how to predict the calcaneus fracture lines using the computed tomography-based finite element model for patients with contralateral calcaneal fractures and to investigate whether the predicted lines were similar to those of the fractured calcaneus. The calcanei of five men and two women aged 44-77 years (average age, 60 years) with contralateral calcaneal fractures were analyzed. To assess the precision of the predicted fracture lines of the contralateral calcanei, they were compared with the fracture locations found by three-dimensional models of the calcanei. The fracture lines of the finite element model simulated the actual fracture lines and diagnosed joint depression types of fractures (five cases) and tongue types (two cases), but only under certain conditions for each case. This trial simulated calcaneal fractures using a patient-specific computed tomography-based nonlinear finite element model. Therefore, we suggest that it is possible to reproduce calcaneal fractures using the finite element model. It was possible to predict with precision the actual calcaneal fracture for each patient and to reproduce fracture conditions. Therefore, this method is valuable because it can provide an understanding of the pathomechanism of calcaneal fractures. © 2018 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 37:483-489, 2019.