Computer-aided synthesis 340 Subject

Computer-aided methods are increasingly being used to assist design and a process of synthesis, described later, employs techniques to produce a design that will satisfy predetermined criteria. This produces a layout that can be subjected to critical review, and suggested changes to the layout can be examined for violation of the criteria. 

This chapter details the chemistry of nitrosomethanides and their corresponding acids and is primarily devoted to the subject as a whole and to its basic concepts, ranging from molecules to polymers, from synthesis to reaction mechanisms and from molecular to solid state structures, topics which are often aided by computational results. 

The year 1953 was important not only because of the Staudinger Nobel Prize, but also because it was the year that the structure of the macromolecule DNA was reported by James Watson and Francis Crick [5], which is the subject of another article in this volume by Ned Seeman [6]. Yet another important milestone was recorded in 1953, namely the first pubhshed use of a computer to carry out a simulation of liquid, albeit a liquid composed of argon atoms [7]. This seminal work, which was carried out on the famous MANIAC machine at Los Alamos National Laboratory, by Nick Metropolis and collaborators, was never honored with a Nobel Prize, but nonetheless had an enormous impact across the whole breadth of the physical and life sciences. Indeed, it is inconceivable today that one would attempt a research program dealing with either natural or synthetic macromolecules without the aid of computer simulation as a complement to their design, synthesis, and characterization [8]. 

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