Phosphatidylcholine reverse micelles on the wrong track in molecular dynamics simulations of phospholipids in an organic solvent

The Journal of Chemical Physics
S Vierros, M Sammalkorpi

Abstract

Here, we examine a well-characterized model system of phospholipids in cyclohexane via molecular dynamics simulations using a force field known for reproducing both phospholipid behavior in water and cyclohexane bulk properties to a high accuracy, CHARMM36, with the aim of evaluating the transferability of a force field parametrization from an aqueous environment to an organic solvent. We compare the resulting reverse micelles with their expected experimental shape and size, and find the model struggles with reproducing basic, experimentally known reverse micellar structural characteristics for common phosphadidylcholine lipids such as 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC), 1,2-dioleyl-sn-glycero-3-phosphatidylcholine (DOPC), and 1,2-dilinoleyl-sn-glycero-3-phosphatidylcholine (DLPC) in cyclohexane solvent. We find evidence that the deviation from the experimental behavior originates from an underestimation of the lipid tail-cyclohexane interaction in the model. We compensate for this, obtain reverse micellar structures within the experimentally expected range, and characterize these structurally in molecular detail. Our findings indicate extra caution and verification of model applicability is warranted in si...Continue Reading

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Citations

May 20, 2015·Physical Chemistry Chemical Physics : PCCP·S Vierros, M Sammalkorpi
Sep 21, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Stéphane AbelDamien Laage
Oct 30, 2016·The Journal of Physical Chemistry. B·Gözde Eskici, Paul H Axelsen
May 10, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Maria D ChatzidakiAristotelis Xenakis
Nov 8, 2017·Food & Function·Andrew B MathesonPaul S Clegg
Oct 23, 2018·Physical Chemistry Chemical Physics : PCCP·Sampsa VierrosMaria Sammalkorpi
Apr 2, 2019·Physical Chemistry Chemical Physics : PCCP·Philipp Honegger, Othmar Steinhauser
Feb 13, 2018·Physical Chemistry Chemical Physics : PCCP·Sampsa Vierros, Maria Sammalkorpi
Oct 2, 2019·ACS Omega·Sampsa Vierros, Maria Sammalkorpi
Mar 18, 2020·The Journal of Physical Chemistry. B·Piotr BatysMaria Sammalkorpi
Apr 27, 2018·The Journal of Physical Chemistry. a·Elaheh Sedghamiz, Farhad Ghalami
Aug 4, 2018·The Journal of Physical Chemistry. B·Ilia V KopanichukAleksandr A Vanin
Sep 24, 2021·Physical Chemistry Chemical Physics : PCCP·Maisa VuorteMaria Sammalkorpi

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