Biomolecules, Volume 10, Issue 3 (March 2020) – 145 articles
Cover Story (view full-size image): α-CD2SDS1 inclusion complexes are used to test eight different parameterizations of the GROMOS and AMBER force fields, including several methods aimed to increase the conformational sampling in MD simulations. The system proved to be extremely sensitive to the employed force field, as well as to the presence of a water/air interface. Analysis of the simulations using GROMOS showed quick adsorption of the complex to the interface as well as highly exotic behavior of the water molecules surrounding the structure. The chirality of the CD molecule plays an important role in this behavior. These results contribute to better understanding the adsorption and aggregation driving forces of CD-based supramolecular complexes, as well as to the introduction of new methods able to speed up MD simulations. View this paper.
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