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Understanding the atomic level interactions and the resulting structuralcharacteristics is required for developing beta-cyclodextrin ($\beta$CD)derivatives for pharmaceutical and other applications. The effect of fourdifferent solvents on the structures of the native $\beta$CD and itshydrophilic (methylated $\beta$CD; ME$\beta$CD and hydroxypropyl $\beta$CD;HP$\beta$CD) and hydrophobic derivatives (ethylated $\beta$CD; ET$\beta$CD)were explored using molecular dynamics (MD) simulations and solvation freeenergy calculations. The native $\beta$CD, 2-ME$\beta$CD, 6-ME$\beta$CD,2,6-DM$\beta$CD, 2,3,6-TM$\beta$CD, 6-HP$\beta$CD, 2,6-HP$\beta$CD and2,6-ET$\beta$CD in non-polar solvents (cyclohexane; CHX and octane; OCT) werestably formed in symmetric cyclic cavity shape through their intramolecularhydrogen bonds. In contrast, $\beta$CDs in polar solvents (methanol; MeOH andwater; WAT) exhibited large structural changes and fluctuations leading tosignificant deformations of their cavities. Hydrogen bonding with polarsolvents was found to be one of the major contributors to this behavior:solvent-\b{eta}CD hydrogen bonding strongly competes with intramolecularbonding leading to significant changes in structural stability of $\beta$CDs.The exception to this is the hydrophobic 2,6-ET$\beta$CD which retained itsspherical cavity in all solvents. Based on this, it is proposed that2,6-ET$\beta$CD can act as a sustained release drug carrier.

Molecular Dynamics Study of Conformations of Beta-Cyclodextrin and its Eight Derivatives in Four Different Solvents