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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.'"
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Computer Modelers Secure Chemistry Nobels

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  • by Anonymous Coward

    Say my name.

  • Just wondering... (Score:5, Interesting)

    by TheloniousToady ( 3343045 ) on Wednesday October 09, 2013 @01:29PM (#45083127)

    Has a Nobel Prize ever been awarded before for an achievement that was specifically software-based?

    • Re: (Score:2, Interesting)

      by Anonymous Coward

      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)

      by ibmleninpro ( 2859905 ) on Wednesday October 09, 2013 @01:44PM (#45083317)
      Kohn & Pople's prize in 1998 is probably the closest in relation. Pople's work on ab initio methodology is directly related to the GAUSSIAN [] quantum chemistry suite, and when he become unassociated with GAUSSIAN due to disputes (and was subsequently "banned" from using GAUSSIAN ever again, see this site [] for criticism regarding this -- note that for some reason Chrome is saying this is a dangerous site though I've been on it many times, so click at your own discretion -- or just google it) he went and started the Q-Chem [] program suite.

      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.
    • Well not since I hacked their computers to grant the peace prize to Obama.

  • Yeah right (Score:5, Interesting)

    by plopez ( 54068 ) on Wednesday October 09, 2013 @02:17PM (#45083633) Journal

    "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.

    • Re: (Score:3, Interesting)

      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

Solutions are obvious if one only has the optical power to observe them over the horizon. -- K.A. Arsdall