Paper Citing NAMD - Abstract
Jahangiri, Soran; Legris-Falardeau, Valery; Peslherbe, Gilles H.
Computational investigation of the hydration of alkyl diammonium cations in water clusters
CHEMICAL PHYSICS LETTERS, 621:85-90, FEB 4 2015
The hydration behavior of alpha,omega-alkyl diammonium cations of varying alkyl chain length in water clusters has been investigated with molecular dynamics simulations. The OPLS force field was validated against high-level quantum-chemistry results and experimental data and subsequently used to describe the interatomic interactions in the simulations. The results were further validated with simulations performed with approximate density-functional theory (DFTB3). Surface solvation structures are found to be the most stable, accompanied by considerable ion conformational changes, especially in the case of longer dications. This work demonstrates that, depending on their structure, doubly charged cations may have a high affinity towards aqueous interfaces. (C) 2014 Elsevier B.V. All rights reserved.
