Molecular dynamics simulation of water permeation through the alpha-hemolysin channel.

ABSTRACT: The alpha-hemolysin (AHL) nanochannel is a non-selective channel that allows for uncontrolled transport of small molecules across membranes leading to cell death. Although it is a bacterial toxin, it has promising applications, ranging from drug delivery systems to nano-sensing devices. This study focuses on the transport of water molecules through an AHL nanochannel using molecular dynamics (MD) simulations. Our results show that AHL can quickly transport water across membranes. The first-passage time approach was used to estimate the diffusion coefficient and the mean exit time. To study the energetics of transport, the potential of mean force (PMF) of a water molecule along the AHL nanochannel was calculated. The results show that the energy barriers of water permeation across a nanopor

SUBMITTER: Wong-Ekkabut J 

PROVIDER: S-EPMC4713412 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature