Abstract
We have performed the molecular dynamics simulations study to investigate the interaction of different force-field parameters of trimethylamine-N-oxide (TMAO) with aqueous solution of N-methylacetamide (NMA). We have calculated the number and energies of NMA-water, water-water and TMAO-water hydrogen bonds along with their hydrogen-bond lifetime, and structural relaxation times at varying concentrations of TMAO for three different force-fields. Our analysis indicates that compared to widely used Kast's model, other recently developed models strengthen the water-TMAO interaction. Since the TMAO force fields of Garcia and co-workers, and Netz and co-workers change the interaction behavior between the species in solution, it is expected that the observed translational, rotational and hydrogen bond properties will be changed accordingly. Our observations suggest that TMAO prefers to interact with NMA atomic sites through its methyl groups whereas hydrogen bonding interactions between oxygen atom of TMAO and amide-hydrogen of NMA (OTMAO…HNMA) also have a significant role which is more prominent in TMAO models of Garcia and Netz as compared to Kast's model. The hydrogen bond stability between oxygen of TMAO and hydrogen of water (OTMAO…HW) is overestimated by Netz and co-workers as compared with Kast and Garcia's models of TMAO.
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