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Computer Modelers Secure Chemistry Nobels
ananyo writes "One day, computers may be able to simulate exactly how enzymes, ion channels, viruses, DNA and other complex biological molecules react with each other inside a cell. And if such a software package is ever written, it will owe its development to three researchers who today won the Nobel Prize in Chemistry: Martin Karplus, of Harvard University and the University of Strasbourg, Michael Levitt, of Stanford University, and Arieh Warshel, of the University of Southern California in Los Angeles. Starting in the 1970s — working with computers far less powerful than today's smartphones — the three theorists made advances in computer modeling that laid the foundations for modern software used to simulate protein folding, design drugs and even artificial enzymes, and understand the workings of complex catalysts. In essence, says Sven Lidin, the chairman of the Nobel committee, they 'took the chemical experiment to cyberspace.'"
Say my name.
Having one and EARNING one are apparently very different these days.
If I was Al Gore, I'd be pissed.. Really!
You should try Climate Modelling. You can fail there and no one cares. They will even endorse your results regardless of their accuracy!
Has a Nobel Prize ever been awarded before for an achievement that was specifically software-based?
I did my project in groundwater modeling. Modeling is a black art.
putting the 'B' in LGBTQ+
"One day, computers may be able to simulate exactly how enzymes, ion channels, viruses, DNA and other complex biological molecules react with each other inside a cell. "
An exact solution to a system of non-linear equations with no closed form solutions. You can optimize the functions but there is no way, except empirically, to verify them. And then your solution may be very fragile, if boundary values change your solution may no longer work. The are not even solutions but approximations.
BTW, I did a project in Groundwater Modeling. Chemical Modeling is even more complex.
putting the 'B' in LGBTQ+
The peace prize is actually awarded by a Norwegian group and the science prizes by Swedes. So you can keep your respect for the science prizes and still cling to your crappy politics. Lucky you.
They threw their credibility away when they gave it to Obama? They still had some left after giving it to Kissinger, or Arafat?
Is 1563649 a prime number?
And you threw your credibility away when you conflated the group that awards the science Nobel Prizes (the Royal Swedish Academy of Sciences for the physics and chemistry prizes) with the group that awards the Peace Prize (the Norwegian Nobel Committee).
Are you the same person who posted this? I can assure you you're just as wrong as you were back then. Since you're acting like a broken record, allow be to return the favor:
Raltegravir (trade name: Isentress) is one example of a molecule that wouldn't probably exist without classical computational chemistry.
[You are] living 10 years in the past. New examples [of computer-designed drug in clinical trials] are popping up on a yearly basis at medicinal chemistry conferences. I've personally witnessed a lead structure coming out of a modeling study that only needed a little experimental validation and optimization to give rise to a drug candidate that is now in clinical trials.
Computer modeling has been badly oversold during the 1980s, resulting in a period of disillusionment in the 1990s. Some people (mostly at non-US academic institution, I'm sad to say) apparently never got over it. To those people: wake up, it's 2013! Computational techniques have become better, and computer power has increased a few orders of magnitude. Equally important, computational medicinal chemists have come to understand there's no free lunch: a simple calculation will yield simplistic results. To get truly predictive results, a labor- and computer-intensive project involving an diverse palette of computational techniques is required, and collaboration with experimentalists is a must. Conversely, any experimentalist who doesn't have a modeling expert among his/her collaborators by now deserves the imminent outsourcing of his/her job to India or China.
To continue replying on your present post: there do exist rigorous ways to benchmark the accuracy of force field parameters against experimental observables; it's just that only a handful of experts routinely do this. And that's exactly the problem with this field - it has a bad name because of all the people doing crap, and patting each other on the back in true circle-jerk fashion (so you're right on that account). Like your friend; to do things right in this field is more difficult than Quantum Chemistry, so unless he is a supergenius, I cannot imagine 20 papers written in 3 years by a junior grad student to be worth a dime. Indeed, I'm reading papers ranging from utterly worthless to deeply flawed on a daily basis. But that doesn't imply that the whole field is flawed; just that a large number of its participants have no clue what they're doing. There's a small elite of experts who do, and they're almost consistently getting good results.
"Conflict of interest" notice: one of the 3 nobelists in TFA is my mentor's mentor.
So, giving it to people with a history of human rights abuses is better than giving it to someone who at least said he wanted to stop the abuses?
Is 1563649 a prime number?