Thursday, February 16, 2012

Computer modeling of Molecules

Computer modeling of Molecules

A new collection of artificial intelligence algorithms can allow software to rapidly determine a molecule’s properties based on the theoretical structure of the molecules. With this tool chemists could test molecules out on computers avoiding finding them by way of trial-and-error experiments.

The big problem for computer-aided design chemistry is Schrödinger’s equation. While it could theoretically be solved find all of a molecule’s chemical and physical properties the complexity of the equation increases with the number of protons and electrons in the atom or molecule. As a result there are only exact solutions for simple systems such as hydrogen atoms and hydrogen molecules. The level of complexity makes it impossible to precisely predict properties of large molecules need in medicine and engineering. "

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