Paper Citing NAMD - Abstract
Sun, Tingting; Shao, Xueguang; Cai, Wensheng
Self-assembly behavior of beta-cyclodextrin and imipramine. A Free energy perturbation study
CHEMICAL PHYSICS, 371:84-90, MAY 25 2010
The self-assembly behavior of beta-cyclodextrin (beta-CD) and imipramine (IMI), an antidepressant drug, was investigated by molecular dynamics simulations in the gas phase and in an aqueous solution. The binding free energies for 10 possible arrangements of beta-CD/IMI complexes with stoichiometries of 1:1, 2:1, and 1:2 were determined using free energy perturbation calculations. The calculations suggest that the 2: 1 inclusion mode is the most energetically favored in both phases, in good agreement with experiment. The environment and the neutral and charged IMI influence the stability of the aggregates. The electrostatic interactions constitute the main contribution to the stability. The results reported in this contribution shed new light on the mechanism of association of beta-CD with IMI. (C) 2010 Elsevier B.V. All rights reserved.
