Though actually, both these pretty graphics were produced by my co-author, not me.
That one's the peptide carnosine, a substance that's used in the biochemical process of meat digestion (amongst other things). It comes in two main forms, imaginatively named A and B, depending on whether a particular bond is rotated 180 degrees or not. We're working on determining the shape of the thing. You see, 8 of those bonds can all rotate to one of 3 different positions - 0, 120 or 240 degrees. That's 6500 odd shapes. If it takes a supercomputer 80 or so CPU hours just to find the energy of one of those shapes... you can see how it would be good not to have to find them all.
That illustrates how tuned Genetic Algorithms with various population sizes and mutation rates do. You can see that there's a roughly triangular area near the bottom, with populations 40 or less, and mutation rates of 20% to 45% (200/1000 to 450/1000) where the number of calculations needed to find the minimum energy (ie preferred shape of the molecule) in the gaseous state is minimised.
That is, the bluey-purplish bits.
Those are the results from using another Genetic Algorithm to find the best population size/mutation rate combinations when working on carnosine A.
The hollow squares have really good performance: trouble is, all the others found the right answer 100% of the time, and these three miscreants didn't, not within the maximum number of generations allotted, anyway.
We then tried the best 5 of these parameter pairs on carnosine B, and got very similar results.
In practical terms, it means that by using the recommended parameters, computational chemists working in this area will definitely be able to find what they're looking for in a month instead of half a year. And have a better than 50/50 chance of getting the right answer within a week.
In even more practical terms, by finding out shapes and the resultant electromagnetic fields from these molecules, we have some more of the necessary tools needed to find out how enzymes and drugs work. Eventually, we should be able to determine what shaped molecule we need to cause a particular effect in biochemistry, and then work out what the composition of that molecule has to be.
I'm over-simplifying all over the place, and I'll have real chemists coming after me with axes. But you get the general idea.
p.s. Did I mention that this is Fun? I love being Zoe Brain, Girl Scientist! And who knows, maybe Dr Brain by 2012.