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Interactions Between a Voltage Sensor and a Toxin via Multiscale Simulations

CL Wee‚ DJ Gavaghan and MSP Sansom

Abstract

Gating-modifier toxins inhibit voltage-gated ion channels by binding the voltage sensors (VS) and altering the energetics of voltage-dependent gating. These toxins are thought to gain access to the VS via the membrane (i.e., by partitioning from water into the membrane before binding the VS). We used serial multiscale molecular-dynamics (MD) simulations, via a combination of coarse-grained (CG) and atomistic (AT) simulations, to study how the toxin VSTx1, which i

Journal
BIOPHYSICAL JOURNAL    
Keywords
protein
Number
8
Pages
1558–1565
Volume
98
Year
2010