Computer hardware overview

This chapter has provided an overview of the main issues for computing and computational methods to support this work. For the past decade or so, the main limitations that have emerged are not in the amount or type of computational hardware that is available. The real issues are in providing a computational environment for informatics support and streamlining of the calculations. It is here that major efforts are still required to ensure effective integration of the methods and data generated into the drug discovery process. 

A general description is given here of the way in which a modern NMR spectrometer operates, of the various components that go into making a complete system, and the particular role that they play. Today, with the level of computer control present in modern spectrometers, this naturally includes a description of both the hardware and software. An overview diagram of the components of a high-resolution NMR spectrometer is given in Figure 1. 

The Central On-Board Computer of the Philae Lander in the Context of the Rosetta Space Mission. Andras Baldzs, from the Wigner Research Centre for Physics in Budapest, Hungary, presented an overview of the major hardware and software design aspects of the central on-board computer of the Philae lander, which traveled over 10 years as the precious payload of the Rosetta spacecraft that recently made the historical encounter with the comet 67P/Churyumov-Gerasimenko. 

To summarize Section 11.2, several important points need to be noted. With the availability of modern hardware, costly ab initio computations at CCSD(T) level of theory become feasible even for relatively large organometallic complexes moreover, the CBS procedure may be applied to transition metal molecules if more accurate reference data are needed. In Section 11.2, we have described only selected representative articles useful in overviewing the studied area. 

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