Could you explain the significance of your article to the non-specialist?

A quantitative understanding of the way in which biologically important molecules interact is central to predicting drug-protein binding and hence drug discovery. However, it is very difficult to model all of the interactions sufficiently accurately. The DFT-D method, which we have explored in our paper combines quantum mechanics and molecular mechanics so that all the various intermolecular interactions are evaluated in the best possible way. We have shown the power of this approach by comparing its predictions with those of accurate and very time consuming high-level quantum mechanical calculations contained in a database of 143 complexes having such interactions.

What has motivated you to conduct this work?

Our motivation was to develop an accurate and fast method of modelling drug-protein interactions to be of value in drug discovery.

Where do you see this work developing in the future?

It will allow for more realistic modelling of drug-protein interactions including solvation and molecular motion.

Are there any particular challenges facing future research in this area?

There is the ever-present problem of using the essential quantum mechanical methods to accurately model the covalent and non-covalent interactions in large biological systems.