Membrane Interactions of α-Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR
Sarah-Beth T. A. Amos, Thomas C. Schwarz, Jiye Shi, Benjamin P. Cossins, Terry Baker, Richard J. Taylor, Robert Konrat, Mark S.P. Sansom
Abstract
a dynamic helix break in the region of residue 65 in the NAC region. The emergent dynamic model of membrane-interacting αS advances our understanding of the mechanism of PD, potentially aiding the design of novel therapeutic approaches.
Topics & Concepts
Statistical physicsMolecular dynamicsMarkov chainDynamics (music)Chemical physicsPhysicsComputer scienceChemistryComputational chemistryMachine learningAcousticsParkinson's Disease Mechanisms and TreatmentsNeuroscience and Neuropharmacology ResearchProtein Structure and Dynamics