Dear Brett:
The answer to your questions is yes. In our lab, we use MD simulations to
study and identify the ATP-hydrolysis induced conformational changes in
several ABC transporters (both exporters and importers). You can check our
papers if you are interested:
- Insights into the Molecular Mechanism of an ABC Transporter:
Conformational Changes in the NBD Dimer of MJ0796 (
http://pubs.acs.org/doi/full/10.1021/jp905735y)
- Structural consequences of ATP hydrolysis on the ABC transporter NBD
dimer: Molecular dynamics studies of HlyB (
http://onlinelibrary.wiley.com/doi/10.1002/pro.650/abstract)
- Conformational changes induced by ATP-hydrolysis in an ABC
transporter: A molecular dynamics study of the Sav1866 exporter (
http://onlinelibrary.wiley.com/doi/10.1002/prot.23023/abstract)
- Inter-domain Communication Mechanisms in an ABC Importer: A Molecular
Dynamics Study of the MalFGK2E Complex (
http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1002128
)
Cheers,
Ana Oliveira
On Tue, Jul 28, 2015 at 1:46 PM, Brett brettliu...@163.com wrote:
Dear All,
There are some biological processes involving ATP hydrolysis driven
protein conformational change. By MD, can we simulate the protein global
conformational change driven by ATP hydrolysis? Or by MD can we investigate
how the energy stored in ATP converts to protein conformational change?
Brett
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Ana Sofia Fernandes Oliveira
PhD Student
Protein Modeling Group
Instituto de Tecnologia Química e Biológica
Avenida da Republica
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Portugal
Phone: (+351) 21 446 91 00
Fax: (+351) 21 441 12 77
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