Molecular dynamics simulation study of the effect of halothane on mixed DPPC/DPPE phospholipid membranes

Alteration of lipid bilayer mechanics by volatile anesthetics: Insights from μs-long molecular dynamics simulations

“…In addition to the control simulation without any anesthetic, different systems were set up by randomly inserting desflurane, methoxyflurane, ethylene and F6 (1,2-Dichlorohexafluorocyclobutane) respectively in the surrounding aqueous solvent at 12.5%, 25 and 50% anesthetic/lipid molar ratios, for a total of 10 simulated systems, using the insert-molecules tool of GROMACS 2020.4 ( Abraham et al., 2015 ). The higher concentrations (25%, 50%), while not intended to be representative of clinical concentrations, were included to enhance the sampling of the lipid-anesthetic interaction and to accelerate ligand partitioning, as seen in previously published studies ( Arvayo-Zatarain et al., 2019 ; Koubi et al., 2000 ; Mojumdar and Lyubartsev, 2010 ). The 12.5% concentration on the other hand is more representative of clinical scenarios, with the molar ratio of e.g.…”

The Interaction Mechanism of Intramuscular Gene Delivery Materials with Cell Membranes

“…Although there were many literature reports on the MD simulation of phospholipid membranes [34][35][36][37][38], few reports were found on the MD simulation regarding the interaction of gene delivery materials, especially amphiphilic triblocks, with cell membranes, and many conjectures were still derived from experience and assumptions [2,22,23,29,[39][40][41][42]. Therefore, we will use MD simulation, taking the four pre-viously reported materials L64, LPL, rL 2 PL 2 , and rL 3 PL 3 as samples, to explore the mechanisms of their interactions with cell membranes by dynamically analyzing the intermolecular interactions and energy changes.…”