title: Possible cage-like nanostructures formed by amino acids.
abstract: We report possible cage-like nanostructures formed by a representative amino acid, serine octamers and decamers, determined by binding energy calculations and molecular dynamic simulations using the density functional tight-binding method. We used the l-handed serine to construct complex conformers linked by hydrogen bonds. We found the structures linked by -COOH···O=C- to be the most stable conformers and the calculation of the vibrational modes of complexes further illustrated this result. We attempted to apply our cage-like structures to the delivery of C(20) and cycloserine as model molecules. Our results may shed light on the design of cage-like biocompatible complexes for drug delivery.
authors.affiliation: Department of Physics and Materials Sciences, City University of Hong Kong, Hong Kong SAR, China.
authors.forename: Cui-hong
authors.initials: CH
authors.lastname: Wang
authors.forename: Qi
authors.initials: Q
authors.lastname: Wu
authors.forename: Wen-jie
authors.initials: WJ
authors.lastname: Fan
authors.forename: Rui-qin
authors.initials: RQ
authors.lastname: Zhang
authors.forename: Zijing
authors.initials: Z
authors.lastname: Lin
mesh_terms: D003500:Cyclization; D019281:Dimerization; D004337:Drug Carriers / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D012694:Serine / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D004337:Drug Carriers; D012694:Serine