Effect of Water Models on Transmembrane Self-Assembled Cyclic Peptide Nanotubes.

ABSTRACT: Self-assembling cyclic peptide nanotubes can form nanopores when they are inserted in lipid bilayers, acting as ion and/or water permeable channels. In order to improve the versatility of these systems, it is possible to specifically design cyclic peptides with a combination of natural and non-natural amino acids, enabling the control of the nature of the inner cavity of the channels. Here, the behavior of two types of self-assembling peptide motifs, alternating α-amino acids with γ- or δ-aminocycloalkanecarboxylic acids, is studied via molecular dynamics (MD) simulations. The behavior of water molecules in nanopores is expected to affect the properties of these channels and therefore merits detailed examination. A number of water models commonly used in MD simulations have been val

SUBMITTER: Calvelo M 

PROVIDER: S-EPMC8485350 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature