Thursday, October 10, 2013

2013 Chemistry Nobel: Theory Guides, Experiment Decides

The 2013 Chemistry Nobel Prize went to three men, allegedly for "taking chemistry to cyberspace," in other words, understanding and predicting chemistry using computer simulation, or doing chemistry in silico as compared to in vivo and in vitro (I prefer in vino myself). By analogy, call the climate the real world and its modeling in silico. The modelers know,  just as the climate modelers do, that it's possible in theory to solve for all the variables; it's just a question of putting the right ones into the calculations.


This didn't all happen last year or even in the past the decade; it's been going on for some time, gaining momentum. But these guys got in early. The driving force has been decreasing computational costs, better algorithms & models, and old fashioned trial & error.

A wise old chemist named I.M. Kolthoff coined the pithy dictum "Theory guides, experiment decides." Some old school chemists call all molecular modeling "theory," setting up a dichotomy of worry: theory can never "decide." Old traditional "wet" methods of teaching and research are slowly giving more ground to "dry"methods of teaching chemistry.  But in silico chemistry has not replaced experiment--yet. I'm somehow reminded of how nuclear weapons were forced to go in silico after any practical way to test them was banned. Something similar has happened in chemistry--mainly driven by cost factors.

How can we ultimately trust computation? Test them! I worry more about the role of serendipity in discovery. How do you find something important by accident in silico? "We were looking to see which molecule fit and surprisingly--one fit!" How do you patent something as novel that was obviously discovered using known methods?

I like this interview found at the Nobel Prize official website. The speaker is a bit of a blowhard and the interviewer is surprisingly sly:

10 comments:

Guildofcannonballs said...

Mainly driven by cost factors.

Those factors will mainly drive theory to the point no experiments are necessary.

The cost factors will be like Publicing Policy Polling.

Paid results with the veneer of sciences to help lube the rubes.

Guildofcannonballs said...

"THE FREE MARKET" exists because the media says so. They decide who is free enough to enter and under what conditions.

This is done with Democratic purposes with the reasoning "they are worse than us and all means must be exhausted until there is no means left to exhaust of course, you imbeciles."

The confidence show is enough to satisfy America's reasons.

Guildofcannonballs said...

Men are driven by the cost of pussy.

Guildofcannonballs said...

"How can we ultimately trust computation? Test them!"

God tests for morality among those fortunate enough to believe.

Thinking one or culture or mere country could test without the testers having their way with the tested is what worries me here on Earth.

The Dude said...

I noticed the chemistry around here has really been warming up. Must be hockey season.

Eric the Fruit Bat said...

Sheldon denigrates Leonard because he's not a theoretical physicist, just an experimental physicist.

That's great because even a dumb lawyer like me gets it.

It's popular entertainment, so flatter your audience.

bagoh20 said...

The hardest variable to solve for in complex systems is the number of variables. It's the very reason for most scientific mistakes. It's called: "oops, I never thought of that." or the sister variable "I didn't think it mattered."

Eric the Fruit Bat said...

"I hadn't thought of that."

On The Big Bang Theory they play that line for laughs, not too often, but always by Sheldon, IIRC.

(I just used the word "often." Another running gag on the show is you're not allowed to pronounce the "t" in "often" if Sheldon's there to hear it.)

Anyway, John Cleese defined humor as tension releasing itself in some unexpected way. Maybe that's not an academically perfect definition but it's got a whole lot of explanatory power.

"I hadn't thought of that."

deborah said...

Neat.

It makes me think of the Cowen book I mentioned. The upper 15% of society being the people who run things, with the lower part acting as substrate. What I really appreciated about that outlook was the possibility, really necessity, of people from the substrate having the opportunity to break into the top.

chickelit said...

Deborah: Low may become high; high may become low...I accounted for that in my "Parable Of A Gas"