Paper Citing NAMD - Abstract
Rodriguez-Ropero, Francisco; Preat, Julien; Zanuy, David; Torras, Juan; Aleman, Carlos
Sensing Mechanism of Calix[4]arene-Substituted Poly(thiophene) Ion Receptor: Effects of the Selectivity on the Molecular Rigidity
JOURNAL OF PHYSICAL CHEMISTRY B, 113:8284-8287, JUN 18 2009
The sensing response of poly(thiophene)s functionalized. with calix[4]arene to Li(+), Na(+), and K(+) has been investigated at the microscopic level using quantum mechanical calculations and molecular dynamics simulations. Results indicate that Na(+) interacts electrostatically with the oxygen-rich site of the receptor reducing the conformational flexibility of the polymer backbone. In contrast, Li(+) and K(+) interact with the tert-butyl groups of the macrocycle enhancing such conformational flexibility. These features arc consistent with available experimental data explaining the selectivity of this material for Na(+) over Li(+) and K(+).
