Amine hydration: a united-atom force-field solution.
The free energies of hydration for ammonia and mono-, di-, and trimethylated amines experimentally show an unexpected trend that has, in the past, been difficult to reproduce computationally. Absolute and relative free energies of hydration of these compounds were calculated using the OPLS all-atom and the united-atom GROMOS force fields. Both force fields reproduce the relative free energy of hydration, but the absolute free energies of hydration were only reproduced within kBT when using the recently developed GROMOS parameter set 53A6. Relative free energies of solvation in chloroform could also be reproduced indicating a proper partitioning of the compounds between polar and apolar media. Overall we conclude that it is possible to resolve the amine hydration problem using a simple united-atom force field.
Oostenbrink
Chris
C
Division of Molecular Toxicology, Faculty of Sciences, Vrije Universiteit, Amsterdam De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
Juchli
Daniel
D
van Gunsteren
Wilfred F
WF