Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles.

ABSTRACT: Self-replication at the molecular level is often seen as essential to the early origins of life. Recently a mechanism of self-replication has been discovered in which replicator self-assembly drives the process. We have studied one of the examples of such self-assembling self-replicating molecules to a high level of structural detail using a combination of computational and spectroscopic techniques. Molecular Dynamics simulations of self-assembled stacks of peptide-derived replicators provide insights into the structural characteristics of the system and serve as the basis for semiempirical calculations of the UV-vis, circular dichroism (CD) and infrared (IR) absorption spectra that reflect the chiral organization and peptide secondary structure of the stacks. Two proposed structural model

SUBMITTER: Frederix PWJM 

PROVIDER: S-EPMC5616102 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature