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Mapping transiently formed and sparsely populated conformations on a complex energy landscape

Yong Wang1, Elena Papaleo1, Kresten Lindorff-Larsen1

  • 1Structural Biology and NMR Laboratory, Linderstrøm-Lang Centre for Protein Science, Department of Biology, University of Copenhagen, Copenhagen, Denmark.

Elife
|August 24, 2016
PubMed
Summary

Enhanced sampling molecular dynamics simulations accurately mapped protein conformational exchange. This method revealed a new ligand escape tunnel in T4 lysozyme, advancing protein dynamics studies.

Keywords:
biochemistrybiophysicsconformational exchangefree energy landscapekineticsmolecular dynamicsnuclear magnetic resonancestructural biology

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