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Free energy calculations of gramicidin dimer dissociation

Wanasundara, Surajith N; Krishnamurthy, Vikram; Chung, Shin-Ho


Molecular dynamics simulations, combined with umbrella sampling, is used to study how gramicidin A (gA) dimers dissociate in the lipid bilayer. The potential of mean force and intermolecular potential energy are computed as functions of the distance between center of masses of the two gA monomers in two directions of separation: parallel to the bilayer surface and parallel to the membrane normal. Results from this study show that the dissociation of gA dimers occurs via lateral displacement of...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp2084583


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