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I am reading Pan et al. (2000), a paper about dihydrofolate reductase (DHFR). They claim using a ensemble-based model of DHFR.

What is a ensemble-based model?

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    $\begingroup$ Can you please link to the paper? Does DHFR means "Dihydrofolate reductase"? $\endgroup$
    – Remi.b
    Feb 9, 2018 at 1:22
  • $\begingroup$ @Remi.b,yes it is dihydrofolate reductase, I edited the question to add the link $\endgroup$ Feb 9, 2018 at 1:24

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An 'ensemble' is a set of related models of a structure.

For example, conformational ensembles describe the structure of flexible proteins. There is a database of such structures here : http://pedb.vib.be/.

When NMR is used to determine a structure, the result is an ensemble of structures (see this paper for a comparison with crystallography). However, it is possible to see multiple structures for crystallography as well. This paper on "Accessing protein conformational ensembles using room-temperature X-ray crystallography" describes limitations to the idea of crystal structures having one unique structure.

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  • $\begingroup$ Does that mean: using a ensemble-based model of DHFR is using one conformation of DHFR (e.g. there might be multiple DHFR forms in E. coli, and the study used one of them)? $\endgroup$ Feb 9, 2018 at 17:14

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