Effects of Trimethylamine- N -oxide on the Conformation of Peptides and its Implications for Proteins

Zhaoqian Su, Farbod Mahmoudinobar, Cristiano L. Dias

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

To provide insights into the stabilizing mechanisms of trimethylamine-N-oxide (TMAO) on protein structures, we perform all-atom molecular dynamics simulations of peptides and the Trp-cage miniprotein. The effects of TMAO on the backbone and charged residues of peptides are found to stabilize compact conformations, whereas effects of TMAO on nonpolar residues lead to peptide swelling. This suggests competing mechanisms of TMAO on proteins, which accounts for hydrophobic swelling, backbone collapse, and stabilization of charge-charge interactions. These mechanisms are observed in Trp cage.

Original languageEnglish (US)
Article number108102
JournalPhysical Review Letters
Volume119
Issue number10
DOIs
StatePublished - Sep 8 2017

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Fingerprint

Dive into the research topics of 'Effects of Trimethylamine- N -oxide on the Conformation of Peptides and its Implications for Proteins'. Together they form a unique fingerprint.

Cite this