Simulating a very small peptide: enkephalin

At parties, people often ask me what I do. Normally I answer that I simulate molecules on a computer. Most people seem satisfied with that answer, after all, it's only an ice-breaking question (people are secretly hoping you answer something along the lines of "sex-worker" or "published novelist").

But once in a while, I'll actually get someone who really wants to know. Then, I'll give an impromptu explanation, complete with flying arms and sound effects.

But really, the best way to understand what I do, is to look at the results of a simulation. And here is one of the simplest simulations using the techniques of molecular dynamics, the neuro-peptide enkephalin in a box of water molecules: