Fig. 5. MD simulation on the nonfouling mechanism of PTMAO at molecular level.
(A) The probability distributions for the number of hydrogen bonds, NHB, between water and the TMAO oxygen (blue line), water and the PTMAO oxygen (blue dashed line), and water and each OEG oxygen (orange line). (B) Autocorrelation function for τHB, CHB(t), for water-TMAO oxygen (blue line), water-PTMAO oxygen (blue dashed line), water-OEG oxygen (orange line), and water-water hydrogen bonds (black dashed line). (C) RDF of water oxygen with respect to O (red), N (blue), and C (gray) atoms of TMAO. (D) Snapshot of aqueous TMAO with opaque and semitransparent water corresponding to the first shoulder and main peak in the RDF of water oxygen with respect to N atoms of TMAO, respectively. (E) Snapshot of PTMAO in aqueous solution, highlighting the tightly bound waters near two of the TMAO headgroup.