Ontology highlight
ABSTRACT:
SUBMITTER: Carr R
PROVIDER: S-EPMC3353733 | biostudies-literature | 2011 Jul
REPOSITORIES: biostudies-literature
Carr Rogan R Comer Jeffrey J Ginsberg Mark D MD Aksimentiev Aleksei A
The journal of physical chemistry letters 20110701 14
Adsorption of dissolved molecules onto solid surfaces can be extremely sensitive to the atomic-scale properties of the solute and surface, causing difficulties for the design of fluidic systems in industrial, medical and technological applications. In this communication, we show that the Langmuir isotherm for adsorption of a small molecule to a realistic, heterogeneous surface can be predicted from atomic structures of the molecule and surface through molecular dynamics (MD) simulations. We high ...[more]