title: Adsorption of collagen onto single walled carbon nanotubes: a molecular dynamics investigation.
abstract: Classical molecular dynamics (MD) simulation has been carried out to understand the adsorption of collagen like peptides onto single walled carbon nanotubes (CNT) in an aqueous environment. It is observed that the triple helical structure of all the model collagen like peptides (CPs) has been unaltered upon adsorption onto CNT. The model CPs do not wrap around the CNT, however, the axis of the triple helix subtends a cross angle with respect to the axis of the CNT. The interaction between the CPs and CNT as well as that between the CPs and water molecules was observed by MD simulation snapshots. The inherent nature of the interaction of CPs with CNT facilitates the penetration of CPs into the water/CNT interface. During this process, water molecules trapped between the CPs and CNT are appreciably displaced. Although, hydrophobic-hydrophobic interaction is crucial for the interaction, the role of πR (R = OH and NH(2)) interactions are also observed from the geometrical parameters. The sequence specific interaction of CPs with CNT is evident from the results. It is found that the length of the CNT, curvature of the CNT and length of the CPs do not significantly influence interaction between the two systems. Overall the findings provide important information for the development of nanocomposite materials from collagen and CNT.
authors.affiliation: Chemical laboratory, Central Leather Research Institute, Council of Scientific and Industrial Research, Adyar, Chennai-600020, India.
authors.forename: Ravimohan
authors.initials: R
authors.lastname: Gopalakrishnan
authors.forename: Kanagasabai
authors.initials: K
authors.lastname: Balamurugan
authors.forename: Ettayapuram Ramaprasad Azhagiya
authors.initials: ER
authors.lastname: Singam
authors.forename: Subramanian
authors.initials: S
authors.lastname: Sundaraman
authors.forename: Venkatesan
authors.initials: V
authors.lastname: Subramanian
mesh_terms: D000327:Adsorption; D000465:Algorithms; D000595:Amino Acid Sequence; D003094:Collagen / Q000737:chemistry*; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D009842:Oligopeptides / Q000737:chemistry; D010455:Peptides / Q000737:chemistry; D017433:Protein Structure, Secondary; D014867:Water / Q000737:chemistry
chemical_list: D037742:Nanotubes, Carbon; D009842:Oligopeptides; D010455:Peptides; C088188:glycyl-prolyl-hydroxyproline; D014867:Water; D003094:Collagen