10.1002/cbic.201800618
ChemBioChem
FULL PAPER
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The lowest energy structures for the cis and trans isomers of peptides 1-3
were determined in the gas phase using the NWChem 6.6 package,[27] with
tight convergence criteria using a hybrid B3LYP functional with 6-31G**
basis set for all atoms. The initial geometries of peptides 1-3 were
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corresponding Gramicidin S unit comprised in the X-ray crystal structure
(entry
code
2019361,
Crystallography
Open
Database
either cis or trans conformation was incorporated into the cyclic structure,
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Biological Assays (Antibacterial Susceptibility Evaluation)
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Keywords: antibiotics • photoswitchable peptides •
photopharmacology • S. aureus • secondary structure •
amphiphilicity
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