Computer Modelers Secure Chemistry Nobels 34
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.'"
Heisenberg (Score:1)
Say my name.
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Having one and EARNING one are apparently very different these days.
If I was Al Gore, I'd be pissed.. Really!
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You should try Climate Modelling. You can fail there and no one cares. They will even endorse your results regardless of their accuracy!
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Or you can do better than any other method we currently have and still get called a failure by bozos who don't have a clue of how to evaluate the results in the first place.
Re:vindication (Score:4, Insightful)
I did my project in groundwater modeling. Modeling is a black art.
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Just wondering... (Score:5, Interesting)
Has a Nobel Prize ever been awarded before for an achievement that was specifically software-based?
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i don't know, but I have met Martin at a few meetings over the years and his code(s) (CHARMM etc) really did change the way things were done. Bear in mind the classical physics hasn't changed in 150 years but the quantum mechanics was a relatively new 50 years old!!!
And being software, ANYONE can use it....!
Re:Just wondering... (Score:5, Informative)
I don't think Kohn was ever associated with any quantum chemistry program suite like Pople, but he was one of the key players in the development of density functional theory, which is available in pretty much every quantum chemistry suite and used by a vast majority of chemists who use calculations in their work.
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Well not since I hacked their computers to grant the peace prize to Obama.
Yeah right (Score:5, Interesting)
"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.
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While true, it should be stated that the problems are a bit different. In quantum chemistry we are trying to solve the Schrödinger equation which we know, the problem lies in describing certain terms (many electron interactions) and then the approximations made to make the calculation time still reasonable. The bigger the system, the more compromises must be made, but there is an idea of what information we lose: upper bounds, lower bounds etc.
If you really had an infinitely powerful computer, in a w
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Now, how are these parameters tested. BTW please forgive me I am a modelier but not a chemist. But I understand Maths
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Well I am not an engineer
Yeah non-linear models "solved" that been there.
I understand the paradigm is different but we are still in a realm where human judgement can have a huge impact on a model. I will not say that I am a better chemical modeler than you you are, but what I will say is that we need to understand our models, the limitations of them, The limitations of the Maths behind them,
and how difficult it is to understand our problem domains.
Re:Too late Nobel committee (Score:5, Informative)
Re:Too late Nobel committee (Score:5, Insightful)
They threw their credibility away when they gave it to Obama? They still had some left after giving it to Kissinger, or Arafat?
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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?
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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).