Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers

0572574 - ÚOCHB 2024 RIV US eng J - Článek v odborném periodiku
Yesylevskyy, Semen - Martinez-Seara, Hector - Jungwirth, Pavel
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers.
Journal of Physical Chemistry B. Roč. 127, č. 20 (2023), s. 4523-4531. ISSN 1520-6106. E-ISSN 1520-5207
Grant CEP: GA ČR(CZ) GX19-26854X
Institucionální podpora: RVO:61388963
Klíčová slova: molecular dynamics simulation * membrane curvature * lipid bilayers
Obor OECD: Physical chemistry
Impakt faktor: 3.3, rok: 2022
Způsob publikování: Open access
https://doi.org/10.1021/acs.jpcb.3c01962

In this work, the influence of membrane curvature on the Ca2+ binding to phospholipid bilayers is investigated by means of molecular dynamics simulations. In particular, we compared Ca2+ binding to flat, elastically buckled, or uniformly bent zwitterionic and anionic phospholipid bilayers. We demonstrate that Ca2+ ions bind preferably to the concave membrane surfaces in both types of bilayers. We also show that the membrane curvature leads to pronounced changes in Ca2+ binding including differences in free ion concentrations, lipid coordination distributions, and the patterns of ion binding to different chemical groups of lipids. Moreover, these effects differ substantially for the concave and convex membrane monolayers. Comparison between force fields with either full or scaled charges indicates that charge scaling results in reduction of the Ca2+ binding to curved phosphatidylserine bilayers, while for phosphatidylcholine membranes, calcium binds only weakly for both force fields.
Trvalý link: https://hdl.handle.net/11104/0343219