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Erratum: 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)

Erratum: 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)
Erratum: 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)

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.

0021-9606
Rhys, Natasha H.
c90aa177-3b07-47ef-bbbf-a11b20a560ac
Al-Badri, Mohamed Ali
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Ziolek, Robert M.
4b64a4cf-98fa-48dc-bb12-33774b47039f
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Collins, Louise E.
ae31e026-aa53-4940-bb90-4245bb132ca6
Lawrence, M. Jayne
4a1d66d8-c2e4-46a5-a93d-b94bebe8786b
Lorenz, Christian D.
080b1193-25c1-49da-968a-ef522fdbec59
McLain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502
Rhys, Natasha H.
c90aa177-3b07-47ef-bbbf-a11b20a560ac
Al-Badri, Mohamed Ali
026ff72b-6c1d-4d1f-9408-50d4b1e1b1e9
Ziolek, Robert M.
4b64a4cf-98fa-48dc-bb12-33774b47039f
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Collins, Louise E.
ae31e026-aa53-4940-bb90-4245bb132ca6
Lawrence, M. Jayne
4a1d66d8-c2e4-46a5-a93d-b94bebe8786b
Lorenz, Christian D.
080b1193-25c1-49da-968a-ef522fdbec59
McLain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502

Rhys, Natasha H., Al-Badri, Mohamed Ali, Ziolek, Robert M., Gillams, Richard J., Collins, Louise E., Lawrence, M. Jayne, Lorenz, Christian D. and McLain, Sylvia E. (2019) Erratum: 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). The Journal of Chemical Physics, 150 (15), [159901]. (doi:10.1063/1.5091595).

Record type: Letter

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.

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e-pub ahead of print date: 16 April 2019

Identifiers

Local EPrints ID: 434260
URI: http://eprints.soton.ac.uk/id/eprint/434260
ISSN: 0021-9606
PURE UUID: bcbbb6bf-5c80-4e66-9300-d6ab31d2e312
ORCID for Richard J. Gillams: ORCID iD orcid.org/0000-0002-8597-8723

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Date deposited: 18 Sep 2019 16:30
Last modified: 24 Sep 2019 00:26

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Contributors

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

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