I'm somewhat surprised that Warshel was included instead of Berni Alder, as a more self-consistent group of scientists from a field point of view, and given Alder is largely seen as the father of MD.
Well then why not Ceperley too, as they helped straighten out some problems at the core of LDA? I think the Nobel committee wanted to keep the focus on biochem.
Agreed - that's the conclusion I came to too after posting. Still, I'd imagine Harold Scheraga and Andy McCammon are (justifiably) a little sore this morning...