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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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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2009
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| 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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