Energy absorption behavior of stiffness optimized graded lattice structures fabricated by material extrusion

The objective of this study is to investigate the energy absorption performance of the graded lattice energy absorbers designed by a stiffness-based size optimization process under static loadings applied during the in-service conditions. The energy absorber geometry is modeled using three different lattice types, namely complex cubic, octet cubic, face- and body-centered cubic. The stiffness-based size optimization subjected to a static bending load is conducted to determine the optimal strut diameters which produced graded lattice structure designs. To investigate the energy absorption behavior of these graded lattice designs, the nonlinear dynamic explicit finite element analysis (FEA) is conducted under quasi-static compression for each design. The lattice designs are fabricated by a material extrusion technique using the polylactic acid material and the quasi-static uniaxial compression tests are conducted on the fabricated designs. The FEA results are found to be in good agreement with the experimental results. When compared with uniform counterparts, the presented graded lattices exhibit the improved energy absorption in response to uniaxial compression although their designs were derived from a stiffness-based size optimization with bending load.

     

Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys

This paper describes the excellent performance of a newly developed scoring function (SF), based on the semiempirical QM (SQM) PM6-D3H4X method combined with the conductor-like screening implicit solvent model (COSMO). The SQM/COSMO, Amber/GB and nine widely used SFs have been evaluated in terms of ranking power on the HSP90 protein with 72 biologically active compounds and 4469 structurally similar decoys. Among conventional SFs, the highest early and overall enrichment measured by EF₁ and AUC% obtained using single-scoring-function ranking has been found for Glide SP and Gold-ASP SFs, respectively (7, 75 % and 3, 76 %). The performance of other standard SFs has not been satisfactory, mostly even decreasing below random values. The SQM/COSMO SF, where P−L structures were optimised at the advanced Amber level, has resulted in a dramatic enrichment increase (47, 98 %), almost reaching the best possible receiver operator characteristic (ROC) curve. The best SQM frame thus inserts about seven times more active compounds into the selected dataset than the best standard SF.     

The effect of cucurbit[n]uril on the solubility,morphology, and the photophysical properties of nonionic conjugated polymers in an aqueous medium

The effects of cucurbit[n]uril on the dissolution and the photophysical properties of nonionic conjugated polymers in water are described. For this purpose, a fluorine‐based polymer, namely, poly[9,9‐bis{6(N,N‐dimethylamino)hexyl}fluorene‐co‐2,5‐thienylene (PFT) was synthesized and characterized by spectroscopic techniques including 1D and 2D NMR, UV–vis, fluorescent spectroscopy, and matrix‐assisted laser desorption mass spectrometry (MALDI‐MS). For the first time, it was demonstrated that a nonionic conjugated polymer can be made soluble in water through an inclusion complex formation with CB8. The structure of the complex was elucidated by NMR experiments including ¹H and selective 1D‐NOESY. This complex emits green and is highly fluorescent with fluorescent quantum yield of 35%. In contrast, CB6 or water‐soluble CB7 although they are chemically identical to CB8 do not have any effect on the dissolution and photophysical properties of PFT. By preparing a protonated version of PFT, the optical properties of PFT in methanol, protonated PFT and PFT@CB8 in water have been studied and compared. It was also observed that the morphology of the polymer PFT was affected by the presence of CB8. Thus CB8‐assisted self‐assembly of polymer chains leads to vesicles formation; these structures were characterized by DLS, AFM, SEM, and TEM fluorescent optical microscopy. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2010