I will discuss our recent work using the Weighted Ensemble enhanced sampling method to efficiently construct the current-voltage (IV) curves of ion channels from atomistic simulations. We show that the method works for a small, idealized channel whose IV curve can be simulated using standard brute force simulation. The efficiency of the method will be discussed as well as the challenges for extending the method to explore the conduction properties of biological channels.

Exploring channel permeation with enhanced sampling

251st National Meeting (2016)

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