Journal
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
Volume 69, Issue 4, Pages 764-773Publisher
WILEY
DOI: 10.1002/prot.21759
Keywords
docking; flexibility; hinge motion; large scale motion
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Funding
- Intramural NIH HHS Funding Source: Medline
- NCI NIH HHS [N01-CO-12400] Funding Source: Medline
- NIAID NIH HHS [1UC1AI067231] Funding Source: Medline
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Proteins often change their conformation upon binding to other molecules. Taking these conformational changes into account in docking is an extremely difficult task: the larger the scale of the motion the harder it is to predict the structure of the association complex. Here, we present a fully automated method for flexible docking with large scale motion in one of the docked molecules. The method automatically identifies hinge regions and rigid parts and then docks the input molecules while explicitly considering the hinges and possible protein motions.
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