Computational methods in bioinformatics (2014-2015)
Lecture 6
Macromolecular structure determination by NMR spectroscopy
Aims
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To introduce some of the concepts in macromolecular NMR spectroscopy.
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To raise some of the issues that structural bioinformaticians should be
aware of when working with structures determined by NMR spectroscopy.
Objectives
After this lecture you will be able to:
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describe what kind of information can be obtained from proton NMR
experiments, including COSY, TOCSY and NOESY experiments;
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discuss the calculation of ensembles of structures using
restraints from NMR experiments;
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implement a method for clustering ensembles of structures;
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implement a method for detecting structurally conserved cores in an
ensemble of structures.
Supplementary Material
Some of the lecture slides are available on-line
(PDF).
Wikipedia contains an overview of
protein nuclear magnetic resonance spectroscopy.
A method for clustering structures is described in:
Kelley, L.A., Gardner, S.P. and Sutcliffe, M.J. (1996)
An Automated Approach For Clustering An Ensemble Of NMR-Derived Protein
Structures Into Conformationally-Related Subfamilies.
Protein Engineering, 9, 1063-1065
(PubMed)
A computational method for detecting structurally conserved cores in an
ensemble of structures is described in:
Kelley, L.A., Gardner, S.P. and Sutcliffe, M.J. (1997)
An automated approach for defining core atoms and domains in an ensemble of
NMR-derived protein structures.
Protein Engineering, 10, 737-741
(PubMed)
Last Modified: 19 November 2014
by Graham Kemp