Hydration interaction between phospholipid membranes: insight into different measurement ensembles from atomistic molecular dynamics simulations

Langmuir : the ACS Journal of Surfaces and Colloids
Matej KandučRoland R Netz

Abstract

Using the novel thermodynamic extrapolation technique in molecular dynamics simulations, we investigate the interaction between phospholipid bilayers subject to various boundary conditions that correspond to established experimental methods for the determination of pressure-distance curves: the osmotic stress method, the hydrostatic method, and the surface force apparatus method. We discuss the roles of van der Waals and Helfrich undulation pressures in the force balance and find that they do not play a major role in the distance range below 28 water molecules per lipid as considered by us. We address the influence of experimental boundary conditions on bilayer structural changes as well as the consequences on interaction pressures. Significant discrepancies are observed between pressures obtained in osmotic stress and hydration methods on one hand and the surface force apparatus method on the other hand. We quantify the contribution of lipid volume compressibility to the total work of dehydration and find it to be substantial for high pressures. In a wide hydration range, the interaction pressure is mostly determined by the area per lipid molecule. This means that the influence of fatty acid chemistry on experimental pressure-...Continue Reading

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Citations

Oct 29, 2015·The Journal of Physical Chemistry. B·Alexandru BotanJoona Petteri Tynkkynen
Sep 19, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Alexandru BoţanClaire Loison
Jul 22, 2014·Angewandte Chemie·Qiang WeiRainer Haag
Mar 3, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Lokendra PoudelWai-Yim Ching
Jun 18, 2015·Biophysical Journal·Benjamin KollmitzerGeorg Pabst
Mar 13, 2014·Advances in Colloid and Interface Science·Matej KandučRoland R Netz
Aug 4, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Matej KandučRoland R Netz
Apr 4, 2017·Nature Communications·Matej KandučEmanuel Schneck
Mar 18, 2016·Physical Review. E·Michele Aparecida SalvadorRonei Miotto
Aug 17, 2020·Physical Review. E·Sahin Buyukdagli, Rudolf Podgornik
Dec 10, 2020·The Plant Journal : for Cell and Molecular Biology·H Jochen SchenkSteven Jansen
Jan 27, 2021·Journal of Chemical Information and Modeling·Hanne S AntilaMarkus S Miettinen
Jun 12, 2021·Physical Review Letters·G MonetH Berthoumieux
Jun 16, 2021·Nature Communications·Agata WitkowskaReinhard Jahn
Jun 28, 2021·Small·Dianyu WangLei Jiang
Jul 10, 2021·The Journal of Chemical Physics·Sahin Buyukdagli, Rudolf Podgornik
May 5, 2020·The Journal of Physical Chemistry. B·Philip LocheRoland R Netz
Nov 24, 2021·ACS Nano·Ermioni PapadopoulouPetros Koumoutsakos

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