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The Gramicidin Channel Ion Permeation Free-Energy Profile: Direct and Indirect Effects of CHARMM Force Field Improvements

A revised CHARMM force field for tryptophan residues is studied as well as the effect of the new peptide torsion-energy cross-correlation correction algorithm (CMAP) using molecular dynamics simulations of gramicidin A (1JNO) embedded in a lipid bilayer (DMPC) with 1 mol/kg NaCl or 1 mol/kg KCl sali...

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Bibliografiske detaljer
Main Authors: Alawneh, Morad, Henderson, Douglas J., Busath, David D.
Format: Artigo
Sprog:Inglês
Udgivet: 2009
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2806686/
https://ncbi.nlm.nih.gov/pubmed/20084184
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s12539-009-0025-3
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