- Abstract:
-
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...
Expand abstract - Publication status:
- Published
- Peer review status:
- Peer reviewed
- Version:
- Publisher's version
- Files:
-
-
(pdf, 3.8mb)
-
- Publisher copy:
- 10.1021/acs.jpcb.6b08445
-
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- Funding agency for:
- Domański, J
- Funding agency for:
- Best, RB
- 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:
-
1520-5207
- ISSN:
-
1520-6106
- Pubs id:
-
pubs:656034
- URN:
-
uri:d343f87d-a1ae-4e4d-8d83-256eaab7200c
- UUID:
-
uuid:d343f87d-a1ae-4e4d-8d83-256eaab7200c
- Local pid:
- pubs:656034
- Paper number:
- 15
- 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.
Journal article
Convergence and Sampling in Determining Free Energy Landscapes for Membrane Protein Association
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