A coarse-grained model of dimethyl sulfoxide for molecular dynamics simulations with lipid membranes was written by Shobhna;Kumari, Monika;Kashyap, Hemant K.. And the article was included in Journal of Chemical Physics in 2020.Application In Synthesis of (2R,9Z)-1-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-3-(palmitoyloxy)propan-2-yl oleate The following contents are mentioned in the article:
Enhanced permeability of biomembranes upon the application of small amphiphiles is of vital importance to biologists and pharmacists, as their physiochem. interactions open new pathways for transdermal drug transportation and administration. Amphiphilic DMSO is known to alter biomembrane permeability. Atomistic simulation-based studies to explore the impact of amphiphilic mols. on the model lipid membranes are of immense importance. These studies provide mol. details on how the membrane phys. properties, such as fluidity and thickness, are modulated by amphiphile-lipid interactions. However, such approaches are usually limited to short simulation time and length scales. To circumvent such limitations, the use of coarse-grained (CG) models is a current computational strategy. The authors have presented a new CG force-field for DMSO for mol. dynamics (MD) simulations. The model is designed to reproduce exptl. bulk properties of DMSO and its aqueous mixtures, mol.-level structure of liquid DMSO, and the phase transfer energy of a single DMSO mol. from the aqueous phase to the lipid bilayer hydrophobic interior. The current CG DMSO model successfully mimics the structural variation in phospholipid bilayer systems (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine) including alteration in bilayer thickness, lipid tail ordering, lipid lateral packing, and electron d. profiles at various DMSO concentrations when compared to those obtained from parallel atomistic simulations. (c) 2020 American Institute of Physics. This study involved multiple reactions and reactants, such as (2R,9Z)-1-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-3-(palmitoyloxy)propan-2-yl oleate (cas: 26662-94-2Application In Synthesis of (2R,9Z)-1-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-3-(palmitoyloxy)propan-2-yl oleate).
(2R,9Z)-1-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-3-(palmitoyloxy)propan-2-yl oleate (cas: 26662-94-2) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Application In Synthesis of (2R,9Z)-1-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-3-(palmitoyloxy)propan-2-yl oleate
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics