Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations.
The osmolyte molecule trimethylamine-N-oxide (TMAO) stabilizes the structure of proteins. As functional proteins are generally found in aqueous solutions, an important aspect of this stabilization is the interaction of TMAO with water. Here, we review, using vibrational spectroscopy and molecular dynamics simulations, recent studies on the structure and dynamics of TMAO with its surrounding water molecules. This article ends with an outlook on the open questions on TMAO-protein and TMAO-urea interactions in aqueous environments.
Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan.
Tatsuhiko
T
Ohto
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany. nagata@mpip-mainz.mpg.de.
Johannes
J
Hunger
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany. nagata@mpip-mainz.mpg.de.
Ellen H G
EH
Backus
Department of Energy and Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan.
Wataru
W
Mizukami
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany. nagata@mpip-mainz.mpg.de.
Mischa
http://orcid.org/0000-0001-6851-8453
M
Bonn
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany. nagata@mpip-mainz.mpg.de and Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, Aichi 444-8585, Japan.
Yuki
http://orcid.org/0000-0001-9727-6641
Y
Nagata
D057927:Hydrophobic and Hydrophilic Interactions; D008744:Methylamines / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D010087:Oxides / Q000737:chemistry; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D013055:Spectrophotometry, Infrared; D014508:Urea / Q000737:chemistry; D014867:Water / Q000737:chemistry
D008744:Methylamines; D010087:Oxides; D011506:Proteins; D014867:Water; D014508:Urea; C023336:trimethylamine