(508e) Validation of Biomolecular Force Fields Regarding Structural and Thermodynamic Properties of Cyclodextrins and Their Complexes
AIChE Annual Meeting
Wednesday, November 1, 2017 - 9:16am to 9:35am
CyDs have also been extensively studied by means of molecular dynamics simulations, concentrating on structural properties and / or free energies of complex formation. In the present work CyDs as well as their complexes with small organic molecules, i.e. alcohols and ketones, are studied with different biomolecular force fields in aqueous solution . The evaluation is based on structural properties from crystallographic X-ray and solution NMR data as well as on experimental binding constants. Two approaches were employed to compute standard binding free enthalpies, the alchemical double decoupling method and the potential of mean force method, respectively . Based on this analysis recommendations for biomolecular force fields and simulation protocols are provided that allow for a robust and efficient calculation of binding affinities.
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