Computer based methods

New ways to represent structure data became available through molecular modeling by computer-based methods. The birth of interactive computer representation of molecular graphics was in the 196Ds. The first dynamic molecular pictures of small molecules were generated in 1964 by Lcvinthal in the Mathematics and Computation (MAC) project at the Electronic Systems Laboratoiy of the Massachusetts... 

There is a lot of confusion over the meaning of the terms theoretical chemistry, computational chemistry and molecular modelling. Indeed, many practitioners use all three labels to describe aspects of their research, as the occasion demands "Theoretical chemistry is often considered synonymous with quantum mechanics, whereas computational chemistry encompasses not only quantum mechanics but also molecular mechaiucs, minimisation, simulations, conformational analysis and other computer-based methods for understanding and predicting the behaviour of molecular systems. Molecular modellers use all of these methods and so we shall not concern ourselves with semantics but rather shall consider any theoretical or computational tecluiique that provides insight into the behaviour of molecular systems to be an example of molecular modelling. If a distinction has to be... 

Among the brilliant mathematicians who developed the minutiae of the MC method, major disputes broke out concerning basic issues, particularly the question whether any (determinate) computer-based method is in principle capable of... 

Molecular mechanics (Chapter 4 Focus On) A computer-based method for calculating the minimum-energy conformation of a molecule. 

Table 1.2 lists medicines whose discovery was aided in some way by computer-based methods. Those compounds marked CADD were pub-... 

The gene neighbourhood method is yet another computation-based method. It depends upon the observation that two genes are likely to be functionally linked if they are consistently found side by side in the genome of several different organisms. 

The use of computational methods for the calculation of molecular properties has been a perennial goal of chemists. In recent years, the field of computational chemistry has become a firmly established discipline. Computational chemists have made impressive contributions to almost every aspect of chemistry, ranging from structural organic and inorganic chemistry to the prediction of polymer properties and the design of medicinally important therapeutic agents. While many computer-based methods are robust and widely utilized, the continued development and refinement of software and the underlying theory remains an active area of research.1,2... 

---