Abstract
All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are concerned about the short time scales covered by simulations, the apparent impossibility to model large and integral biomolecular systems, and the actual predictive power of the molecular dynamics methodology. Here we review simulations that were in the past both hotly disputed and considered key successes, namely of proteins with mainly mechanical functions (titin, fibrinogen, ankyrin, and cadherin). The simulation work covered shows how state-of-the-art modeling alleviates some of the prior concerns and how unrefuted discoveries are made through the "computational microscope.".
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1295-1306 |
| Number of pages | 12 |
| Journal | Structure |
| Volume | 17 |
| Issue number | 10 |
| DOIs | |
| State | Published - Oct 14 2009 |
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Keywords
- PROTEINS
ASJC Scopus subject areas
- Molecular Biology
- Structural Biology
Cite this
Discovery Through the Computational Microscope. / Lee, Eric H.; Hsin, Jen; Sotomayor, Marcos; Comellas, Gemma; Schulten, Klaus.
In: Structure, Vol. 17, No. 10, 14.10.2009, p. 1295-1306.Research output: Contribution to journal › Review article
}
TY - JOUR
T1 - Discovery Through the Computational Microscope
AU - Lee, Eric H.
AU - Hsin, Jen
AU - Sotomayor, Marcos
AU - Comellas, Gemma
AU - Schulten, Klaus
PY - 2009/10/14
Y1 - 2009/10/14
N2 - All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are concerned about the short time scales covered by simulations, the apparent impossibility to model large and integral biomolecular systems, and the actual predictive power of the molecular dynamics methodology. Here we review simulations that were in the past both hotly disputed and considered key successes, namely of proteins with mainly mechanical functions (titin, fibrinogen, ankyrin, and cadherin). The simulation work covered shows how state-of-the-art modeling alleviates some of the prior concerns and how unrefuted discoveries are made through the "computational microscope.".
AB - All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are concerned about the short time scales covered by simulations, the apparent impossibility to model large and integral biomolecular systems, and the actual predictive power of the molecular dynamics methodology. Here we review simulations that were in the past both hotly disputed and considered key successes, namely of proteins with mainly mechanical functions (titin, fibrinogen, ankyrin, and cadherin). The simulation work covered shows how state-of-the-art modeling alleviates some of the prior concerns and how unrefuted discoveries are made through the "computational microscope.".
KW - PROTEINS
UR - http://www.scopus.com/inward/record.url?scp=70349779536&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=70349779536&partnerID=8YFLogxK
U2 - 10.1016/j.str.2009.09.001
DO - 10.1016/j.str.2009.09.001
M3 - Review article
C2 - 19836330
AN - SCOPUS:70349779536
VL - 17
SP - 1295
EP - 1306
JO - Structure with Folding & design
JF - Structure with Folding & design
SN - 0969-2126
IS - 10
ER -