Computer Simulation in Molecular Biomedicine - Page 2© Adam Hughes
Page 2
May 4, 2001
system simulated. Generally speaking, a smaller system can
be accurately simulated for on a larger time scale than a
similar larger system. The work done to improve either of these areas will likely aid in tackling the other as well.
Structure prediction and the combination of classical and
quantum methods are also related. In order to develop a more accurate picture of a species' structure, it is necessary to know what happens at the interaction sites within the molecule
or complex. Although this can be accomplished through the use of
quantum chemistry, such calculations, en masse, would be prohibitively expensive. To overcome this, methods must be developed that allow for the relatively inexpensive simulation of the system as a whole using classical techniques while retaining quantum information where it has the most effect on structure. Much effort has gone into this problem, and we'll probably take a look at the current state of affairs over the coming months. If you'd like to read a more in-depth proposal for increasing the value of computation in the biomedical sciences, check out the work of Klaus Schulten and co-workers at the University of Illinois at Urbana-Champaign by visiting
http://www.ks.uiuc.edu/Publications/Repo...
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