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Abstract
The structure of gaseous charged host-guest adducts ofcyclodextrins (CDs) generated by mass spectrometry (MS) still requires to be addressed correctly,as these adducts could be true inclusion complexes or non-specific proton bound heterodimers(PBHs). The present theoretical study of inclusion complex vs. PBH of 5-methoxytryptammonium ion(5-MTA+) with β-CD in vacuo by energy minimisation and moleculardynamics proved that the most stable forms of β-CD/5-MTA+ non-covalent associationare inclusion complexes. PBHs evolved to genuine inclusion complexes with two differenthost-guest arrangements during MD runs.
Published Version
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