Electronic fluctuation difference between trimethylamine N-oxide and tert-butyl alcohol in water.

ABSTRACT: Although small organic molecules in cells have been considered important to control the functions of proteins, their electronic fluctuation and the intermolecular interaction, which is physicochemical origin of the molecular functions, under physiological conditions, i.e., dilute aqueous solutions (0.18 mol L^-1), has never been clarified due to the lack of observation methods with both accuracy and efficiency. Herein, the time evolutions of the interactions in dilute aqueous trimethylamine N-oxide (TMAO) and tert-butyl alcohol (TBA) solutions were analyzed via ab initio molecular dynamics simulations accelerated with the fragment molecular theory. It has been known that TMAO and TBA have similar structures, but opposite physiological functions to stabilize and destabilize protei

SUBMITTER: Kuroki N 

PROVIDER: S-EPMC9653398 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature