Trimethylamine-N-oxide: Its Hydration Structure and Surface Activity, Viewed by Vibrational Spectroscopy and Molecular Dynamics Simulations

摘要

Trimethylamine-N-oxide (TMAO) is a small zwitterionic molecule in which the oxygen (OTMAO) and nitrogen (NTMAO) atoms are negatively and positively charged, respectively. This O-N group can be considered as the hydrophilic part of the molecule. The rest of the TMAO molecule is composed of three methyl groups and can thus be considered as the hydrophobic part. This is the reason for TMAO being called an amphiphilic molecule. TMAO also serves as an osmolyte, enabling, for instance, marine organisms to adjust their osmotic pressure. To understand the biological function of TMAO, one should understand the solvation structure of TMAO, the nature and strength of the interaction of TMAO with proteins, and the conformations of TMAO.