Towards the prediction of NMR relaxation rates in proteinsfrom their structure by a network of coupled rotators

摘要

During the past decades, NMR spectroscopy of isotopically labelled proteins has emerged as a unique tool for the study of internal protein dynamics in solution. The possibility of measuring spin relaxation rates in proteins has motivated numerous theoretical and methodological developments aiming at the interpretation and the prediction of their internal dynamics. In this article, we discuss the possibility of predicting ~(15)N relaxation rates using a Network of Coupled Rotators to describe internal motions of a protein starting from its three-dimensional structure, and illustrate the approach by the example of the protein calbindin.