title: Functionalized lipids and surfactants for specific applications.
abstract: Synthetic lipids and surfactants that do not exist in biological systems have been used for the last few decades in both basic and applied science. The most notable applications for synthetic lipids and surfactants are drug delivery, gene transfection, as reporting molecules, and as support for structural lipid biology. In this review, we describe the potential of the synergistic combination of computational and experimental methodologies to study the behavior of synthetic lipids and surfactants embedded in lipid membranes and liposomes. We focused on select cases in which molecular dynamics simulations were used to complement experimental studies aiming to understand the structure and properties of new compounds at the atomistic level. We also describe cases in which molecular dynamics simulations were used to design new synthetic lipids and surfactants, as well as emerging fields for the application of these compounds. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg.
authors.affiliation: Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland. Electronic address: kepczyns@chemia.uj.edu.pl.
authors.forename: Mariusz
authors.initials: M
authors.lastname: Kepczynski
authors.affiliation: Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101, Tampere, Finland; Department of Physics, Helsinki University, P.O. Box 64, FI 00014 Helsinki, Finland. Electronic address: tomasz.rog@tut.fi.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Róg
mesh_terms: D016503:Drug Delivery Systems; D008051:Lipid Bilayers / Q000737:chemistry*; D008055:Lipids / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010713:Phosphatidylcholines / Q000737:chemistry; D013109:Sphingomyelins / Q000737:chemistry; D013113:Spin Labels; D013329:Structure-Activity Relationship; D013501:Surface-Active Agents / Q000737:chemistry*; D014162:Transfection
chemical_list: D008051:Lipid Bilayers; D008055:Lipids; D010713:Phosphatidylcholines; D013109:Sphingomyelins; D013113:Spin Labels; D013501:Surface-Active Agents; C028694:1-palmitoyl-2-oleoylphosphatidylcholine
keywords: Cholesterol; Drug delivery; Molecular dynamics simulation; Reporting molecule; Sphingomyelin; Synthetic lipid