Systematic Studies of Small Cyclic Peptides Using Computational Methods

McHugh, Sean.


  • Abstract: This thesis demonstrates how molecular dynamics simulations can be used to efficiently sample the conformational ensembles of cyclic peptides and through the use of systematic studies, begin to elucidate their sequence-structure relationships. Cyclic peptides are a unique class of molecules, with many interesting properties. However, the robust application of cyclic peptides is currently... read more
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