Erratum: "On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution" [J. Chem. Phys. 148, 135102 (2018)]: On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution (Journal of Chemical Physics (2018) 148 (135102) DOI: 10.1063/1.5024850)

Natasha H Rhys, Mohamed Ali Al-Badri, Robert M Ziolek, Richard J Gillams, Louise E Collins, M Jayne Lawrence, Christian D Lorenz, Sylvia E McLain

Research output: Contribution to journalComment/debatepeer-review

Abstract

We have recently identified and corrected an error in an analysis code used to identify the relative preference of solvation interactions around the lipid head group from molecular dynamics simulations in Ref. 1. This error affected the distributions of the shortest through-water hydrogen bonding paths connecting each lipid functional group (onium, phosphate, and ester) to each propylene glycol (PG) molecule. This error resulted in a small error in the results presented in Fig. 12 of the original manuscript. We have now corrected this error and show below that the conclusions of our original article are unaffected by this new, corrected analysis. A corrected version of Fig. 12 from the original article is presented here (Fig. 1) alongside the original incorrect results (Fig. 2). Comparison of the two figures shows that the relative preference for direct interaction (NW = 0) between the head-group moieties (onium > phosphate > E1 - E2) is unchanged. The rank order of most probable PG locations (onium < phosphate < ester) is also maintained, but the absolute position of the most probable PG locations occurs at larger values of NW. The most probable location (Figure Presented) of PG molecules with respect to the onium head-group in Fig. 1 is at NW = 3 (rather than NW = 2 in Fig. 2). The most probable location is NW = 4 from the phosphate group (rather than NW = 3 in Fig. 2), NW = 6 from the E1 ester, and NW = 5 from the E2 ester (NW = 4 was found for both the E1 and E2 esters in Fig. 2). Additionally, the corrected distributions in Fig. 1 highlight that the probability of a PG molecule being directly bound or interacting via one or two mediating water molecules with the onium head-group is greater than that of the phosphate and ester groups, in agreement with the original article.

Original languageEnglish
Article number159901
Pages (from-to)159901
JournalThe Journal of chemical physics
Volume150
Issue number15
DOIs
Publication statusPublished - 21 Apr 2019

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