title: Effect of secondary structure on the self-assembly of amphiphilic molecules: a multiscale simulation study.
abstract: The self-assembly of amphiphilic molecules is of interest from a fundamental and practical standpoint. There has been recent interest in a class of molecules made from β-amino acids (which contain an additional backbone carbon atom when compared with natural amino acids). Block copolymers of β-peptides, where one block is hydrophobic and the other is hydrophilic, self-assemble into micelles. In this work, we use computer simulations to provide insight into the effect of secondary structure on the self-assembly of these molecules. Atomistic simulations for the free energy of association of a pair of molecules show that a homochiral hydrophobic block promotes self assembly compared to a heterochiral hydrophobic block, consistent with experiment. Simulations of a coarse-grained model show that these molecules spontaneously form spherical micelles.
authors.affiliation: Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.
authors.forename: Jagannath
authors.initials: J
authors.lastname: Mondal
authors.forename: Arun
authors.initials: A
authors.lastname: Yethiraj
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008823:Micelles; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry; D017433:Protein Structure, Secondary; D014867:Water / Q000737:chemistry
chemical_list: D000596:Amino Acids; D008823:Micelles; D010455:Peptides; D011108:Polymers; D014867:Water