TY - JOUR
T1 - Effects of Trimethylamine- N -oxide on the Conformation of Peptides and its Implications for Proteins
AU - Su, Zhaoqian
AU - Mahmoudinobar, Farbod
AU - Dias, Cristiano L.
N1 - Publisher Copyright:
© 2017 American Physical Society.
PY - 2017/9/8
Y1 - 2017/9/8
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.119.108102
DO - 10.1103/PhysRevLett.119.108102
M3 - Article
C2 - 28949191
AN - SCOPUS:85029697214
SN - 0031-9007
VL - 119
JO - Physical Review Letters
JF - Physical Review Letters
IS - 10
M1 - 108102
ER -