Skip to content

On the calculation of acyl chain order parameters from lipid simulations

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)5683-5696
Number of pages14
JournalJournal of Chemical Theory and Computation
Volume13
Issue number11
Early online date6 Sep 2017
DOIs
DateAccepted/In press - 1 Sep 2017
DateE-pub ahead of print - 6 Sep 2017
DatePublished (current) - 14 Nov 2017

Abstract

For molecular dynamics simulations of biological membrane systems to live up to the potential of providing accurate atomic level detail into membrane properties and functions, it is essential that the force fields used to model such systems are as accurate as possible. One membrane property that is often used to assess force field accuracy is the carbon-hydrogen (or carbon-deuterium) order parameters of the lipid tails, which can be accurately measured using experimental NMR techniques. There are a variety of analysis tools available to calculate these order parameters from simulations and it is essential that these computational tools work correctly to ensure the accurate assessment of the simulation force fields. In this work we compare many of these computational tools for calculating the order parameters of POPC membranes. While tools that work on all-atom systems and tools that work on saturated lipid tails in general work extremely well, we demonstrate that the majority of the tested tools that calculate the order parameters for unsaturated united-atom lipid tails do so incorrectly. We identify tools that do perform accurate calculations and include one such program with this work, enabling rapid and accurate calculation of united-atom lipid order parameters. Furthermore, we discuss cases in which it is nontrivial to appropriately predict the unsaturated carbon order parameters in united-atom systems. Finally, we examine order parameter splitting for carbon 2 in sn-2 lipid chains, demonstrating substantial deviations from experimental values in several all-atom and united-atom lipid force fields.

Download statistics

No data available

Documents

Documents

DOI

View research connections

Related faculties, schools or groups