Modeling Protein-Micelle Systems in Implicit Water.
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ABSTRACT:
SUBMITTER: Versace RE
PROVIDER: S-EPMC5315579 | biostudies-literature | 2015 Jun
REPOSITORIES: biostudies-literature
Publications
Modeling Protein-Micelle Systems in Implicit Water.
Versace Rodney E RE Lazaridis Themis T
The journal of physical chemistry. B 20150615 25
Several membrane proteins and numerous membrane-active peptides have been studied in detergent micelles by solution NMR. However, the detailed structure of these complexes remains unknown. We propose a modeling approach that treats the protein and detergent in atomistic detail and the solvent implicitly. The model is based on previous work on dodecylphosphocholine micelles, adapted for use with the CHARMM36 force field and extended to sodium dodecyl sulfate micelles. Solvation parameters were sl ...[more]
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