| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374525 | Chemical Physics | 2012 | 8 Pages |
Abstract
⺠We compared predicted scattering from coarse-grained adenylate kinase simulations to experiments. ⺠A flexible simulation fits the unliganded experiment best. ⺠Both with and without substrates, a small population of the alternate state improves the computational/experimental fit. ⺠The scattering curves are highly dependent on rigid-body motions of the mobile LID domain. ⺠Computational perturbations of temperature and the sequence improve the fit to experiment.
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Authors
Michael D. Daily, Lee Makowski, George N. Jr., Qiang Cui,