Ligand-gated ion channels allows cells to respond rapidly to changes in their external environment.  The structure changes from one state to the other state is the key to understand how ion channels function.  In many cases due to the limitation in experiment, only one state structure, either a closed or open state, is available.  A reliable method is needed to derive the structure of the other state from one state.  Even in cases structures of both states are available, it is desired to understand how conformation changes during state transition.  This work developed a method that utilizes the umbrella sampling to drive conformation changes from one state to the other state.  A reaction coordinate describing relative orientation of lining substructures of ion channels is proposed.  By umbrella sampling along the reaction coordinate, the closed and open states can be identified based on the free energy profile obtained from the umbrella sampling.  Application of the method to the glycine receptor allow us to derive the open state structure from its closed state structure obtained from experiment.  The result agrees with the open state structure obtained from NMR.  The structures along the reaction coordinate provide atomic details how the glycine receptor open its ion channel.<br/>

Derive structures of ion channel proteins from one state to the other state through umbrella sampling

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.