Authors: S. Aboud, D. Marreiro, M. Saraniti and R.S. Eisenberg
Affilation: IIT/Rush University, United States
Pages: 135 - 138
Keywords: Ion channels, brownian dynamics, MthK
In this work, a Brownian dynamics simulator based on the self-consistent coupling of the Langevin equation with a field solver, is used to model the ionic transport. Within this approach, the molecular structure of both the protein and lipid bilayer are explicitely accounted for. An atomistic representation of the channel is embedded in the molecular structure of a patch of membrane, and is included in the computational domain. A discussion will be carried out of the impact of different short-range field schemes on the simulated ion dynamics. Finally, the limitations of the Brownian dynamics approach will be discussed within the ion channel simulation framework.