Hardware companies

Figure 1 Annual number of jobs for scientists in the field of computational chemistry that were advertised in Chemical and Engineering News for the years 1983-2001. The positions available are categorized as to whether they were for government laboratories, academia (nontenured staff, tenure-track professorial, or postdoctoral appointments), industrial research lahoratories (permanent or postdoctoral appointments), software companies, or hardware companies. Having a separate category for hardware companies in our compilations stemmed from when these companies were more numerous in the 1980s, and they were hiring computational chemists primarily for marketing purposes. However, more recently as the hardware companies have had to consolidate, they have done little or no additional hiring. The data for software vendors include some postdoctoral-type positions primarily in the years 1988-1990. In a few cases, jobs advertised near the end of one year were also advertised early in the following year in these situations the positions are counted in both years. In cases of advertisements for an unspecified number of open positions, an estimate was made. Therefore, the data are approximate, but representative and consistent.

It is timely in this volume to discuss changes affecting the pharmaceutical industry. This industry, having become one of the largest employers of computational chemists, now can have a significant impact on the supply-demand equation for jobs in computational chemistry. Thus, computational chemists, regardless of where they are employed or will be employed, have a vital stake directly or indirectly in what happens to the pharmaceutical industry. Universities that produce computational chemists, software companies that sell specialized software to chemists, and hardware companies that sell equipment to computational chemists are all affected by the health of the pharmaceutical industry. 

The second area of interest is that of data backup, the protection of the company s critical intellectual property and capital. Always claimed to be a matter of major importance in software houses (a claim not always borne out by inspection), the issue sometimes becomes a Cinderella activity in hardware companies, where the focus of most of the activity is on the tangible that can be seen and touched. Nevertheless, effective data backup is vital to the continued ability of both software integrators and hardware manufacturers to support their products excuses by the latter that, because there are multiple copies in existence (embedded in every delivered machine), neglect here can be justified should be dismissed. 

Implications matter. The business impact of the evolution of supply chain practices is far-reaching. To snpport the evolution, an entire ecosystem of software, consulting, and hardware companies dedicated to improving supply chain processes evolved. 

Many of the programs mentioned above have been ported to supercomputers. Some of these codes have been optimized to take advantage of the supercomputer architectures. Software for supercomputers, as well as for minisupercomputers, often represents a joint venture between the original developer and the hardware company hence the hardware vendors are an additional source of information about software for their machines. 

In Table 5 are the URLs of some electronic journals, as well as some publishers who are particularly active in terms of computational chemistry books or databases. With the tens of thousands of Web sites containing interesting information, as well as the 8000 scientific journals, the insatiable reader can keep very busy. Finally, URLs of hardware companies are reported in Table 6. 

Molecular modelling used to be restricted to a small number of scientists who had access to the necessary computer hardware and software. Its practitioners wrote their own programs, managed their own computer systems and mended them when they broke down. Today s computer workstations are much more powerful than the mainframe computers of even a few years ago and can be purchased relatively cheaply. It is no longer necessary for the modeller to write computer programs as software can be obtained from commercial software companies and academic laboratories. Molecular modelling can now be performed in any laboratory or classroom. 

Many researchers choose to buy expensive GPC/SEC columns from one of the major producers because that producer s columns had been used in the past or because of a successful marketing campaign by one particular producer. It should be noted that repacked columns can be obtained for a fraction of the cost of new columns. American Polymer Standards repacked columns are guaranteed to perform just as well as new columns from any company. When a column is repacked the only parts reused are the stainless-steel tube and end caps. This hardware is then repacked using new frits and new ST-DVB gel. Each column is individually tested in a quality control laboratory and shipped in the customer s choice of solvent. American Polymer Standards offers a column repacking service because it is a practical, inexpensive way for customers to acquire state of the art GPC/SEC columns. 

When considering a computer system, aspects that require attention are hardware and software (planned maintenance system). During the initial inquiry as to which hardware and software would best serve the company or department both must be considered. 

The hardware should be dedicated to the maintenance department, as they then have access to the maintenance programs as and when necessary. Systems are implemented whereby the software is loaded onto the company in-house hardware, which can lead to periods when access is limited by other demands on computer time (e.g. accounts departments). The ideal situation would be for the maintenance department to have their own computer, with the back-up facility provided by the in-house computer, thereby ensuring that copy is held. 

Wrench, R. E., and Glasgow, P. E., The M.W. Kellogg Company, FCC Hardware Options, Paper No. 125C, presented at the AIChE National Meeting, Los Angeles, California, November 17-22, 1991. 

Because of the complexity of computer hardware and software and because of the intricacy of a risk assessment, the FDA has to all intents and purposes adopted an indirect regulatory posture. Regulated companies are informally urged to conduct independent audits of Part 11 compliance, utilizing in-house or consultant expertise. The agency can then review the details of the audit report and the credentials for experience, expertise, and independence of the auditor. Follow-up investigation of speciflc points can then be laser-focused on specific areas of concern. 

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