Paper Citing NAMD - Abstract
Ou, Shu-Ching; Cui, Di; Patel, Sandeep
Association of alkanes with the aqueous liquid-vapor interface: a reference system for interpreting hydrophobicity generally through interfacial fluctuations
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16:26779-26785, 2014
We report free energy calculations and fluctuation profiles of single alkanes (from methane to pentane) along the direction normal to the air-water interface. The induced fluctuations and the interfacial stabilities of alkanes are found to be correlated and similar to the results of inorganic monovalent ions. This suggests that hydrophobic solvation of solutes and ions is important in determining the adsorption behavior.
