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New Hot Paper Comments

By Vijay Pande

ESI Special Topics, January 2004
Citing URL - http://www.esi-topics.com/nhp/2004/january-04-VijayPande.html

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.

ST:  Why do you think your paper is highly cited?


Our paper demonstrates the promise of distributed computing to allow this convergence.

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.

ST:  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.

ST:  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.

ST:  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.End

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.

ESI Special Topics, January 2004
Citing URL - http://www.esi-topics.com/nhp/2004/january-04-VijayPande.html

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