[26p-E304-1~10] 12.2 Characterization and Materials Physics

[26p-E304-4] Ab initio precise binding energy evaluation of Cyclodextrins-drug inclusion complexes

〇Kenji Okumura¹, Kenta Hongo², Ryo Maezono¹, Tom Ichibha³ (1.JAIST-Inf., 2.JAIST-Res., 3.ORNL.)

Keywords:host-guest inclusion systems, Density functional theory, Quantum Monte Carlo

Molecular encapsulation is a technique to preserve guest drugs by inclusion compounds. Precise binding energy evaluation is required for the design of molecular capsules. Density functional theory is considered a promising evaluation method due to its balance between computational cost and prediction precision. We evaluated the binding energy prediction performance of B3LYP functionals with long-range exchange correction and/or dispersion force correction, in comparison with our diffusion Monte Carlo results. We targeted Plumbagin (guest) included by β-Cyclodextrins (host).We will also report the contribution of solvent effect to the binding energy.