Binary Phases of Aliphatic N-Oxides and Water : Force Field Development and Molecular Dynamics Simulation

Abstract

Aliphatic N-oxides as cosolvents with water play an important role in stabilizing and destabilizing the structure of biopolymers such as cellulose and proteins. To allow for detailed microscopic investigations, an empirical force field to be used in molecular simulations is developed for two N-oxide species, N,N,N-trimethylamineN-oxide (TMAO) and N… (More)

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