Journal article
Convergence and Sampling in Determining Free Energy Landscapes for Membrane Protein Association
- Abstract:
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Potential of mean force (PMF) calculations are used to characterize the free energy landscape of protein-lipid and protein-protein association within membranes. Coarse-grained simulations allow binding free energies to be determined with reasonable statistical error. This accuracy relies on defining a good collective variable to describe the binding and unbinding transitions, and upon criteria for assessing the convergence of the simulation toward representative equilibrium sampling. As examp...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Version of record, pdf, 3.8MB)
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- Publisher copy:
- 10.1021/acs.jpcb.6b08445
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Authors
Funding
+ National Institutes of Health
More from this funder
Funding agency for:
Domański, J
Grant:
WT100946AIA
+ National Institute of Diabetes and Digestive and Kidney Diseases
More from this funder
Funding agency for:
Domański, J
Grant:
WT100946AIA
+ National Institute of Diabetes and Digestive and Kidney Diseases
More from this funder
Funding agency for:
Best, R
Bibliographic Details
- Publisher:
- American Chemical Society Publisher's website
- Journal:
- Journal of Physical Chemistry B Journal website
- Volume:
- 121
- Issue:
- 15
- Pages:
- 3364–3375
- Publication date:
- 2016-11-03
- Acceptance date:
- 2016-10-31
- DOI:
- EISSN:
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1520-5207
- ISSN:
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1520-6106
Item Description
- Pubs id:
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pubs:656034
- UUID:
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uuid:d343f87d-a1ae-4e4d-8d83-256eaab7200c
- Local pid:
- pubs:656034
- Deposit date:
- 2016-11-01
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2016
- Notes:
- © 2016 American Chemical Society. ACS AuthorChoice - This is an open access article published under a Creative Commons Attribution (CC-BY) License.
- Licence:
- CC Attribution (CC BY)
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