Dynamics and Environmental Characteristics of Spin Labels in Membrane Protein by Molecular Dynamics Simulations

Abstract

Nitroxide spin label is the most widely used probe for electron paramagnetic resonance (EPR) spectroscopy studies of the structure and function of biomolecules. However, the role of surrounding environments in determining the dynamics of nitroxide spin labels in biological complex systems remains to be clarified.

This study aims to characterize the dynamics and environmental structure of spin labels in the voltage-sensing domain (VSD) of a membrane protein - KvAP potassium channel by means of molecular dynamics (MD) studies.