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Well, I would have thought that "molecular simulation codes" such as QM, MD or the related methods to MD should have been on this list. They pretty much all ar
by jleyank 6y ago
Well, I would have thought that "molecular simulation codes" such as QM, MD or the related methods to MD should have been on this list. They pretty much all arose from academic groups such as those of Karplus and Pople, and all profit from the staggering increase in compute power. They drive material design, drug design, ... all of which are significant technological problems of today.
EDIT: I think the Unix family tree should have been high on the list as it forms the basis of most of today's servers.
- dekhn 6y agoit's incorrect to say that molecular simulation codes have a real impact on drug design. That's a narrative that is stated, but it's not representative. Molecular simulation codes are either too inaccurate, or undersample the space (we can't tell because of how much CPU is required to answer). I think most people have come to realize that modelling like this is mainly useful as a visualization technique to obtain intuition for how proteins behave, not a quantitative way of probing a system computationally.
- selimthegrim 6y agoWhat on earth is DESRES spending all that money on then
- dekhn 6y agoThat's a great question! David Shaw disagrees with me about whether this is going to work (I used to be in his camp). Their money goes to a number of things- high personnel costs, presumably high hardware costs, I don't know what else.