In this work, the metal-organic frameworks MIL-53(Cr), DMOF-2,3-NH₂Cl, DMOF-2,5-NH₂Cl, and HKUST-1 were modeled using molecular mechanics and electronic structure. The effect of electronic polarization on the adsorption of water in MIL-53(Cr) was studied using molecular dynamics simulations of water-loaded MIL-53 systems with both polarizable and non-polarizable force fields. Molecular dynamics simulations of the full systems and DFT calculations on representative framework clusters were utilized to study the difference in nitrogen adsorption between DMOF-2,3-NH₂Cl and DMOF-2,5-NH₂Cl. Finally, the control of proton conduction in HKUST-1 by complexation of molecules to the Cu open metal site was investigated using the MS-EVB methodology

Recently, microprocessor architects have redirected their attention from improving clock frequency to exploiting large-scale parallelism on multi-core processors as a means of continuing Moore's Law. Tiled multi-core processors are one such class of multi-core processors that facilitate compilers' automatic parallelization by providing low-latency communication over on-chip Scalar Operand Networks (SON). Though parallelizing compilers for academic tiled architectures such as RAW and Wavescalar have shown their potential, they are not portable solutions because they are closely coupled with the source language (typically C) and their own target architecture. Furthermore, their source languages are not suitable for exploiting the full parallelizing power of tiled architectures. In order to provide portable compiler infrastructure for the class of tiled architecture, we implemented a compiler infrastructure with separate front- end and back-end components. Because MATLAB is the source language, the compiler will benefit from an inherent abundance of parallelism in source codes and conduct an easier analysis without pointers in both performance and complexity.The thesis presents a complete compiler front- end specifically optimized for MATLAB. On top of conventional front-end tasks, it performs static type and shape inference by using an inference engine, MAGICA. To overcome the limitations of MAGICA, the front-end provides an extended MATLAB format which enables programmers to define type- and dimension-aware MATLAB libraries in a high-level MATLAB. Performance evaluation measures the effect of function inlining performed in the front-end; function inlining significantly improved performance by 2.38x on average by allowing the inference engine to produce more exact type and shape information

Etoposide is a chemotherapeutic medication used to treat various types of cancer, including breast cancer. It is established that pulsed electromagnetic field (PEMF) therapy can enhance the effects of anti-cancer chemotherapeutic agents. In this study, we investigated whether PEMFs influence the anti-cancer effects of etoposide in MCF-7 cells and determined the signal pathways affected by PEMFs. We observed that co-treatment with etoposide and PEMFs led to a decrease in viable cells compared with cells solely treated with etoposide. PEMFs elevated the etoposide- induced PARP cleavage and caspase-7/9 activation and enhanced the etoposide-induced down-regulation of survivin and up-regulation of Bax. PEMF also increased the etoposideinduced activation of DNA damage-related molecules. In addition, the reactive oxygen species (ROS) level was slightly elevated during etoposide treatment and significantly increased during co-treatment with etoposide and PEMF. Moreover, treatment with ROS scavenger restored the PEMF-induced decrease in cell viability in etoposide-treated MCF-7 cells. These results combined indicate that PEMFs enhance etoposide-induced cell death by increasing ROS induction-DNA damage-caspase-dependent apoptosis. [BMB Reports 2022; 55(3): 148-153].