TY - JOUR
T1 - Micelles, Rods, Liposomes, and Other Supramolecular Surfactant Aggregates: Computational Approaches
AU - Calabrese, Valentina
AU - Perricone, Ugo
AU - Piazzese, Daniela
AU - Almerico, Anna Maria
AU - Tutone, Marco
AU - Indelicato, Serena
AU - Ceraulo, Leopoldo
AU - Bongiorno, David
PY - 2017
Y1 - 2017
N2 - Surfactants are an interesting class of compounds characterized by the segregation of polar and apolar domains in the same molecule. This peculiarity makes possible a whole series of microscopic and macroscopic effects. Among their features, their ability to segregate particles (fluids or entire domains) and to reduce the surface/interfacial tension is the utmost important. The interest in the chemistry of surfactants never weakened; instead, waves of increasing interest have occurred every time a new field of application of these molecules has been discovered. All these special characteristics depend largely on the ability of surfactants to self-assemble and constitute supramolecular structures where their chemical properties are amplified. The possibility to obtain structural and energy information and, above all, the possibility of forecast the self-organizing mechanisms of surfactants have had a significant boost via computational chemistry. The molecular dynamics models, initially coarse-grained and subsequently (with the increasing computer power) using more accurate models, allowed, over the years, to better understand different aspects of the processes of dispersion, self-assembly, segregation of surfactant. Moreover, several other aspects have been investigated as the effect of the counterions of many ionic surfactants in defining the final supramolecular structures, the mobility of side chains, and the capacity of some surfactant to envelope entire proteins. This review constitutes a perspective/prospective view of these results. On the other hand, some comparison of in silico results with experimental information recently acquired through innovative analytical techniques such as ion mobility mass spectrometry which have been introduced.
AB - Surfactants are an interesting class of compounds characterized by the segregation of polar and apolar domains in the same molecule. This peculiarity makes possible a whole series of microscopic and macroscopic effects. Among their features, their ability to segregate particles (fluids or entire domains) and to reduce the surface/interfacial tension is the utmost important. The interest in the chemistry of surfactants never weakened; instead, waves of increasing interest have occurred every time a new field of application of these molecules has been discovered. All these special characteristics depend largely on the ability of surfactants to self-assemble and constitute supramolecular structures where their chemical properties are amplified. The possibility to obtain structural and energy information and, above all, the possibility of forecast the self-organizing mechanisms of surfactants have had a significant boost via computational chemistry. The molecular dynamics models, initially coarse-grained and subsequently (with the increasing computer power) using more accurate models, allowed, over the years, to better understand different aspects of the processes of dispersion, self-assembly, segregation of surfactant. Moreover, several other aspects have been investigated as the effect of the counterions of many ionic surfactants in defining the final supramolecular structures, the mobility of side chains, and the capacity of some surfactant to envelope entire proteins. This review constitutes a perspective/prospective view of these results. On the other hand, some comparison of in silico results with experimental information recently acquired through innovative analytical techniques such as ion mobility mass spectrometry which have been introduced.
KW - Genetics and Molecular Biology (all); Computer Science Applications1707 Computer Vision and Pattern Recognition; Health Informatics
KW - Liposomes; Mass spectrometry; Micelles; Molecular dynamics; Rods; Surfactants; Biochemistry
KW - Genetics and Molecular Biology (all); Computer Science Applications1707 Computer Vision and Pattern Recognition; Health Informatics
KW - Liposomes; Mass spectrometry; Micelles; Molecular dynamics; Rods; Surfactants; Biochemistry
UR - http://hdl.handle.net/10447/240613
UR - http://www.springer.com/life+sciences/systems+biology+and+bioinformatics/journal/12539
M3 - Article
VL - 9
SP - 392
EP - 405
JO - Interdisciplinary sciences, computational life sciences
JF - Interdisciplinary sciences, computational life sciences
SN - 1913-2751
ER -