Paper Citing NAMD - Abstract
Bertran, Oscar; Zhang, Baozhong; Schlueter, A. Dieter; Kroeger, Martin; Aleman, Carlos
Modeling Nanosized Single Molecule Objects: Dendronized Polymers Adsorbed onto Mica
JOURNAL OF PHYSICAL CHEMISTRY C, 119:3746-3753, FEB 19 2015
We attempt to provide direct evidence for the suggested behavior of dendronized polymers as molecular objects (i.e., single shape persistent macromolecules). For this purpose, the microscopic structure of dendronized polymers adsorbed onto mica has been investigated using atomistic molecular dynamics simulations. We find that the shape of the second to fourth generation dendronized polymers is basically kept upon adsorption due to substantial backfolding within their interior. The fluctuation strength of the polymer backbones, which is seen to decrease with increasing generation, also indicates that these individual macromolecules exhibit molecular object behavior in the nanosize range.
