Computational chemistry is a discipline that concerns the computing of physical and chemical properties of atoms and molecules using the fundamentals of quantum mechanics. The expense of computational chemistry calculations is significant and limited by available computational capabilities. The use of high-performance computing clusters alleviate such calculations. However, as high-performance computing (HPC) clusters have always required a balance between four major factors: raw computing power, memory size, I/O capacity, and communication capacity. In this paper, we present the results of standard HPC benchmarks in order to help assess the performance characteristics of the various hardware and software components of a home-built commodity-class Linux cluster. We optimized a range of TCP/MPICH parameters and achieved a maximum MPICH bandwidth of 666 Mbps. The bandwidth and latency of GA put/get operations were better than the corresponding MPICH send/receive ones. We also examined the NFS, PVFS2, and Lustre parallel filesystems and Lustre provided the best read/write bandwidths with more than 90% of those of the local filesystem.
Fractional factorial design was utilized to evaluate the effect of combinations of nitric acid, hydrogen peroxide, hydrochloric acid and water for microwave digestion of fish muscle. Upon digestion, copper, iron and zinc were determined by flame atomic absorption spectroscopy. H2O2 and HCl volumes were found to be the most significant parameters which resulted in good metal recoveries. This is especially so for the effect of HCl on Fe recovery. The results indicated that the combination of 4 mL 65% HNO3, 2 mL 30% H2O2 and 2 mL 30% HCl gave the most satisfactory percentage recovery. There was good agreement between measured and certified values for all metals with respect to the DORM-3 fish protein.
Finding a proper transition structure for the peptide bond formation process can lead to a better understanding of the role of the ribosome in catalyzing this reaction. A potential energy surface scan was performed on the ester bond dissociation of the P-site aminoacyl-tRNA and the peptide bond formation of P-site and A-site amino acids. The full fragment of initiator tRNAi met attached to both cognate (met) and non-cognate (ala) amino acids as the P-site substrate and the methionine as the A-site amino acid was used in this study. Due to the large size of tRNA, ONIOM calculations were used to reduce the computational cost. This study illustrated that the rate of peptide bond formation was reduced for misacylated tRNA without the presence of ribosomal bases. This demonstrated that there were indeed specific structural interactions involving the amino acid side chain within the tRNAi met.