Journal article icon

Journal article

Convergence and Sampling in Determining Free Energy Landscapes for Membrane Protein Association

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

Actions


Access Document


Files:
Publisher copy:
10.1021/acs.jpcb.6b08445

Authors


More by this author
Department:
Oxford, MSD, Biochemistry
More by this author
Department:
Oxford, MSD, Biochemistry
More by this author
Department:
Oxford, MSD, Biochemistry
More by this author
Department:
Oxford, MSD, Biochemistry
More from this funder
Funding agency for:
Domański, J
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

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP