Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes |
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Authors: | Nobuko Hamaguchi Laszlo Fusti-Molnar Stanislaw Wlodek |
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Institution: | OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, USA. |
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Abstract: | A Merck molecular force field classical potential combined with Poisson-Boltzmann electrostatics (MMFF/PB) has been used to estimate the binding free energy of seven guest molecules (six tertiary amines and one primary amine) into a synthetic receptor (acyclic cucurbit4]uril congener) and two benzimidazoles into cyclic cucurbit7]uril (CB7]) and cucurbit8]uril (CB8]) hosts. In addition, binding enthalpies for the benzimidazoles were calculated with density functional theory (DFT) using the B3LYP functional and a polarizable continuum model (PCM). Although in most cases the MMFF/PB approach returned reasonable agreements with the experiment (±2 kcal/mol), significant, much larger deviations were reported in the case of three host-guest pairs. All four binding enthalpy predictions with the DFT/PCM method suffered 70% or larger deviations from the calorimetry data. Results are discussed in terms of the molecular models used for guest-host complexation and the quality of the intermolecular potentials. |
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