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Computer Modelers Secure Chemistry Nobels

Posted by Unknown on from the cyberspace-like-space-but-cyber dept.

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.'"

4 of 34 comments (clear)

  1. Just wondering... by TheloniousToady · · Score: 5, Interesting

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

    1. Re:Just wondering... by Anonymous Coward · · Score: 2, Interesting

      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....!

  2. Yeah right by plopez · · Score: 4, 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.

    --
    putting the 'B' in LGBTQ+
    1. Re:Yeah right by MichaelSluydts · · 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 way using complex theories such as quantum mechanics makes things simpler because you are dealing with the real fundamental interactions, where the true solution must come from, whereas in less heavy simplified models we try to take into account this behavior with simplified models which in the end lose information while still having to describe the same behavior.