Molecular modeling of biomolecules by paramagnetic NMR and computational hybrid methods.

Autor: Pilla KB; Department of Chemistry, University of Calgary, Calgary, AB, Canada., Gaalswyk K; Department of Chemistry, University of Calgary, Calgary, AB, Canada., MacCallum JL; Department of Chemistry, University of Calgary, Calgary, AB, Canada. Electronic address: justin.maccallum@ucalgary.ca.
Jazyk: angličtina
Zdroj: Biochimica et biophysica acta. Proteins and proteomics [Biochim Biophys Acta Proteins Proteom] 2017 Nov; Vol. 1865 (11 Pt B), pp. 1654-1663. Date of Electronic Publication: 2017 Jun 22.
DOI: 10.1016/j.bbapap.2017.06.016
Abstrakt: The 3D atomic structures of biomolecules and their complexes are key to our understanding of biomolecular function, recognition, and mechanism. However, it is often difficult to obtain structures, particularly for systems that are complex, dynamic, disordered, or exist in environments like cell membranes. In such cases sparse data from a variety of paramagnetic NMR experiments offers one possible source of structural information. These restraints can be incorporated in computer modeling algorithms that can accurately translate the sparse experimental data into full 3D atomic structures. In this review, we discuss various types of paramagnetic NMR/computational hybrid modeling techniques that can be applied to successful modeling of not only the atomic structure of proteins but also their interacting partners. This article is part of a Special Issue entitled: Biophysics in Canada, edited by Lewis Kay, John Baenziger, Albert Berghuis and Peter Tieleman.
(Copyright © 2017 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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