title: Towards a true protein movie: a perspective on the potential impact of the ensemble-based structure determination using exact NOEs.
abstract: Confined by the Boltzmann distribution of the energies of the states, a multitude of structural states are inherent to biomolecules. For a detailed understanding of a protein's function, its entire structural landscape at atomic resolution and insight into the interconversion between all the structural states (i.e. dynamics) are required. Whereas dedicated trickery with NMR relaxation provides aspects of local dynamics, and 3D structure determination by NMR is well established, only recently have several attempts been made to formulate a more comprehensive description of the dynamics and the structural landscape of a protein. Here, a perspective is given on the use of exact NOEs (eNOEs) for the elucidation of structural ensembles of a protein describing the covered conformational space.
authors.affiliation: Laboratory of Physical Chemistry, ETH Zurich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland. Electronic address: beat.voegeli@phys.chem.ethz.ch.
authors.forename: Beat
authors.initials: B
authors.lastname: Vögeli
authors.affiliation: Laboratory of Physical Chemistry, ETH Zurich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland.
authors.forename: Julien
authors.initials: J
authors.lastname: Orts
authors.affiliation: Laboratory of Physical Chemistry, ETH Zurich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland.
authors.forename: Dean
authors.initials: D
authors.lastname: Strotz
authors.affiliation: Laboratory of Physical Chemistry, ETH Zurich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland.
authors.forename: Celestine
authors.initials: C
authors.lastname: Chi
authors.affiliation: Laboratory of Physical Chemistry, ETH Zurich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland.
authors.forename: Martina
authors.initials: M
authors.lastname: Minges
authors.affiliation: Laboratory of Physical Chemistry, ETH Zurich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland.
authors.forename: Marielle Aulikki
authors.initials: MA
authors.lastname: Wälti
authors.affiliation: Institute of Biophysical Chemistry, Center for Biomolecular Magnetic Resonance, and Frankfurt Institute for Advanced Studies, J.W. Goethe-Universität, Max-von-Laue-Str. 9, 60438 Frankfurt am Main, Germany; Graduate School of Science, Tokyo Metropolitan University, Hachioji, 192-0397 Tokyo, Japan.
authors.forename: Peter
authors.initials: P
authors.lastname: Güntert
authors.affiliation: Laboratory of Physical Chemistry, ETH Zurich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland. Electronic address: roland.riek@phys.chem.ethz.ch.
authors.forename: Roland
authors.initials: R
authors.lastname: Riek
mesh_terms: D000818:Animals; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins
keywords: Biological macromolecules; Correlated dynamics; Dynamics; NMR; NOE; Nuclear Overhauser effect; Proteins; Structure calculation; Structure ensemble; eNOE