Cyclodextrins (CDs) are cyclic oligosaccharides consisting of (α-1,4)-linked D-glucopyranose units (Figure ). They are found naturally as macrocycles consisting of six (α-CD), seven (β-CD) or eight (γ-CD) glycopyranose units. The native CDs form hollow cone-like Figure : A) Base α-1,4-D glucopyranose unit used in this work with annotated Carbon positions in green. B) The cone-shape of cyclodextrin with the primary (narrow) end pointing downwards. C) 1-methoxypropan-2-ol as a model system for the 2-hydroxypropyl side chains. The carbon atom of the methyl group (C Q ) is assigned a fixed charge (Q meth ) during parameter fitting to ensure overall charge neutrality when attached to α-1,4-D glucopyranose. structures (Figure ) and have the ability to act as hosts (H) to bring poorly water-soluble guest molecules (L) into solution through the equilibrium H + L ----HL (1) to form a 1:1 inclusion complex (HL). Associated with this equilibrium (eq 1) is a free energy of binding, ∆G bind , which is used together with the enthalpy of binding, ∆H bind , and entropy of binding, ∆S bind , to characterise the thermodynamics of the inclusion complex.