Focus on PNA Flexibility and RNA Binding using Molecular Dynamics and Metadynamics.

ABSTRACT: Peptide Nucleic Acids (PNAs) can efficiently target DNA or RNA acting as chemical tools for gene regulation. Their backbone modification and functionalization is often used to increase the affinity for a particular sequence improving selectivity. The understanding of the trading forces that lead the single strand PNA to bind the DNA or RNA sequence is preparatory for any further rational design, but a clear and unique description of this process is still not complete. In this paper we report further insights into this subject, by a computational investigation aiming at the characterization of the conformations of a single strand PNA and how these can be correlated to its capability in binding DNA/RNA. Employing Metadynamics we were able to better define conformational pre-organizations of

SUBMITTER: Verona MD 

PROVIDER: S-EPMC5314342 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature