title: Amylose folding under the influence of lipids.
abstract: The molecular dynamics simulation technique was used to study the folding and complexation process of a short amylose fragment in the presence of lipids. In aqueous solution, the amylose chain remains as an extended left-handed helix. After the addition of lipids in the system, however, we observe spontaneous folding of the amylose chain into a helical structure, with helical pitch and hydrogen bond network compatible with the V-amylose structure observed in X-ray experiments. Our results suggest that under the influence of external non polar ligands, the conformation of amylose undergoes a transition from an extended to a V-amylose structure in line with experimental evidence.
authors.affiliation: Groningen Biomolecular Sciences and Biotechnology Institute & Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 7, 9747 AG Groningen, The Netherlands. C.A.Lopez-Bautista@rug.nl
authors.forename: Cesar A
authors.initials: CA
authors.lastname: López
authors.forename: Alex H
authors.initials: AH
authors.lastname: de Vries
authors.forename: Siewert J
authors.initials: SJ
authors.lastname: Marrink
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D000473:Alkanes / Q000737:chemistry; D000688:Amylose / Q000737:chemistry*; D019295:Computational Biology / Q000379:methods; D005989:Glycerides / Q000737:chemistry*; D006860:Hydrogen Bonding; D046911:Macromolecular Substances / Q000032:analysis / Q000737:chemistry; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D012996:Solutions / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D055672:Static Electricity; D014867:Water / Q000737:chemistry
chemical_list: D000473:Alkanes; D005989:Glycerides; D046911:Macromolecular Substances; D012996:Solutions; D012997:Solvents; D014867:Water; D015060:1,2-Dipalmitoylphosphatidylcholine; D000688:Amylose; C005953:monoolein; C017573:nonane