Abstract
Motions at both the domain and local scales are important to the function of biomolecules. In this chapter, we discuss computational techniques for probing these functional motions. These include atomistic simulations that characterize the energetics of local motions, various normal-mode based methods that capture the directionality of domain scale motions, as well as effective coarse-grained methods necessary for probing motions at very large length and time scales. The values and limitations of these techniques are illustrated by selected applications used to analyze the role of local motions in enzyme catalysis, mechanochemical coupling in signaling proteins and biomolecular motors, and gating of the mechanosensitive channel. A number of outstanding and emerging questions regarding functional motions in biomolecular systems are briefly discussed.
Original language | English |
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Title of host publication | Computational Structural Biology: Methods and Applications |
Editors | Torsten SCHWEDE, Manuel PEITSCH |
Publisher | World Scientific Publishing Co. |
Chapter | 10 |
Pages | 253-297 |
Number of pages | 45 |
ISBN (Electronic) | 9789814472418 |
ISBN (Print) | 9789812778772 |
DOIs | |
Publication status | Published - 2008 |
Externally published | Yes |