Can the properties of a virtual molecule be predicted?

14 August 2011

Question

I understand that a lot of work is done by computer modeling - how do they work out what properties a new virtual molecule has?

Answer

Graeme - There are some quite sophisticated computational methods based largely on quantum chemistry, which we can use to determine the properties of a molecule. Now the accuracy of this depends a lot on what property we're trying to predict. Some are easy, some are very, very difficult, and people are having to work very hard to get the methods up to a good enough accuracy to try to predict. So, we know obviously we can predict the shape or the size of a molecule. We could then from that predict say, the density of a structure, or even the colour is reasonably easy to predict. Other things, maybe, I don't know, the solubility of the material, relates both to molecular structure and to the crystal structure, and that's notoriously difficult to predict. So it really depends on the property you're interested in, whether we can predict it or not, but we're trying to make the methods as widely applicable as we can so that we can predict and design lots of different types of neat and interesting properties.

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