Molecular Modelling of Biomolecules by Paramagnetic NMR and Computational Hybrid Methods.
 

Molecular Modelling of Biomolecules by Paramagnetic NMR and Computational Hybrid Methods.

Related Articles Molecular Modelling of Biomolecules by Paramagnetic NMR and Computational Hybrid Methods.

Biochim Biophys Acta. 2017 Jun 22;:

Authors: Pilla KB, Gaalswyk K, MacCallum JL

Abstract
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 modelling 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 modelling techniques that can applied to successful modeling of not only the atomic structure of proteins but also their interacting partners.


PMID: 28648524 [PubMed - as supplied by publisher]



More...