Validation of Trimethylamine-N-oxide (TMAO) Force Fields Based on Thermophysical Properties of Aqueous TMAO Solutions

The Journal of Physical Chemistry. B
Daniel MarkthalerNiels Hansen

Abstract

Five molecular models for trimethylamine N-oxide (TMAO) to be used in conjunction with compatible models for liquid water are evaluated by comparison of molecular dynamics (MD) simulation results to experimental data as functions of TMAO molality. The experimental data comprise thermodynamic properties (density, apparent molar volume, and partial molar volume at infinite dilution), transport properties (self-diffusion and shear viscosity), structural properties (radial distribution functions and degree of hydrogen bonding), and dielectric properties (dielectric spectra and static permittivity). The thermodynamic and transport properties turned out to be useful in TMAO model discrimination while the influence of the water model and the TMAO-water interaction are effectively probed through the calculation of dielectric spectra.

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Nov 6, 2018·The Journal of Chemical Physics·Julian MichalowskyJens Smiatek
Sep 26, 2019·Frontiers in Molecular Biosciences·Ewa Anna Oprzeska-Zingrebe, Jens Smiatek
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Jun 5, 2020·The Journal of Physical Chemistry. B·Pritam GangulyJoan-Emma Shea
Jan 13, 2022·Physical Chemistry Chemical Physics : PCCP·Angelina FolberthNico F A van der Vegt

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