Influence of valine enantiomer configuration on the molecular dynamics simulation of their separation by β-cyclodextrin

The influence of enantiomeric configurations on the separation of valine by beta-cyclodextrin with different solvents, is analysed by a molecular dynamics simulation at constant temperature. Different methods to select the initial dispositions of valine enantiomers in the trajectories are proposed, and their influence on the interaction energy, residence time, elution order and capacity to form inclusion complexes is studied. The residence time is the most influenced quantity, whereas the capacity to form inclusion complexes is hardly affected by enantiomeric dispositions. In any case, guests tend to locate in the same areas of bcyclodextrin but with different orientations according to disposition. (C) 2017 Elsevier B.V. All rights reserved.