By Vijay Pande
ESI Special Topics,
January 2004
Citing URL - http://www.esi-topics.com/nhp/2004/january-04-VijayPande.html
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Vijay Pande answers a few questions about this month's
new hot paper in the field of Multidisciplinary.
From
•>>January 2004
Field:
Multidisciplinary
Article Title: Absolute comparison of simulated and experimental protein-folding dynamics
Authors: Snow, CD;Nguyen, N;Pande,
VS;Gruebele, M
Journal: NATURE
Volume: 420
Page: 102-106
Year: NOV 7 2002
* Univ Illinois, Dept Chem, 1209 W Calif St, Urbana, IL 61801 USA.
* Univ Illinois, Dept Chem, Urbana, IL 61801 USA.
* Stanford Univ, Biophys Program, Stanford, CA 94305 USA.
* Stanford Univ, Dept Chem, Stanford, CA 94305 USA.
* Univ Illinois, Dept Phys, Urbana, IL 61801 USA.
* Univ Illinois, Ctr Biophys & Computat Biol, Urbana, IL 61801 USA.
Read
comments by Gruebele, M; co-author of this New Hot Paper.
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Why
do you think your paper is highly cited?
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“Our paper demonstrates the promise of distributed computing to allow this convergence.
„
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Many researchers have been attempting to study increasingly rapid
protein dynamics using a variety of different experimental tools. On
the other hand, computational biologists have been trying to develop
models and algorithms that would allow direct simulation of protein
dynamics. Even with today’s computational power, it is
extraordinarily difficult for the two techniques to study events on
the same timescale. Our paper demonstrates the promise
of distributed computing to allow this
convergence.
Does
it describe a new discovery or a new methodology that's useful to
others?
Grid computing is rapidly becoming a dominant computational
paradigm. Our paper shows how large scale grid (or
"distributed" computing) can be used is a new way to
tackle long timescale dynamics. Our methods should be directly
applicable to other researchers, especially as the available
computational power grows.
Could
you summarize the significance of your paper in layman's terms?
Understanding how a chain of amino acids forms a distinct
three-dimensional structure, or fold, is a long-standing challenge.
To understand this process in atomic detail is a goal of simulation
efforts. To improve and test such simulations it is crucial to
compare and experiment. The most simple protein systems fold very
rapidly, in millionths of a second. However, even with today's
computers it is difficult to generate detailed simulations that
exceed billionths of a second. Indeed, simulating folding on the
microsecond timescale would take anywhere from several years to
several centuries. Using tens of thousands of computers and a novel
method for examining long-timescale dynamics, we can tackle this
problem directly. In looking at an entire ensemble of individual
molecules, we can examine the early folding events by relying upon
the statistical nature of the folding process.
How
did you become involved in this research?
Several years ago we started the Folding@Home distributed
computing project ( http://www.folding.org)
which studies protein folding, misfolding, aggregation, and related
diseases and which currently has links to about 120,000 active
computers around the world. Volunteers simply download a small
program or screensaver and donate otherwise idle computer time for
our calculations. With this resource we began to look for
opportunities to lay a careful groundwork via a comparison of
experiments that has allowed us to simulate folding for the first
time and to now direct our approach to folding-related disease.
Vijay Pande
Assistant Professor of Chemistry and of Structural Biology
Stanford University
Stanford, CA, USA
Read
comments by
Gruebele, M; co-author of this New Hot Paper.
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ESI Special Topics,
January 2004
Citing URL - http://www.esi-topics.com/nhp/2004/january-04-VijayPande.html
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