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Energetics of Ion Permeation, Rejection, Binding, and Block in Gramicidin A from Free Energy Simulations

The rigid force fields currently used in molecular dynamics (MD) simulations of biomolecules are optimized for globular proteins. Whether they can also be used in MD simulations of membrane proteins is an important issue that needs to be resolved. Here we address this issue using the gramicidin A ch...

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Bibliographic Details
Main Authors: Baştuğ, Turgut, Kuyucak, Serdar
Format: Artigo
Language:Inglês
Published: Biophysical Society 2006
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC1459526/
https://ncbi.nlm.nih.gov/pubmed/16533834
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.105.074633
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