In the statistical assessment of modeling of proteins and ligands 7 (SAMPL7), a series of complexes consists of octa acid (OA) and exo-octa acid (exoOA) hosts and small molecule guests. The binding free energies were calculated by molecular dynamics (MD) and quantum mechanics (QM) and compared with the experimental data. In MD simulations, the molecular mechanics generalized Born surface area (MMGBSA) and molecular mechanics Poisson Boltzmann surface area (MMPBSA) approaches are adopted. In QM predictions, the B2PLYP-D3 dispersion corrected double-hybrid functional was used. In one system with a larger deviation to the experimental value, exoOA-G2, the ωB97M-V functional was employed.

Quantum mechanics and molecular dynamics predictions of host–guest binding energies for the SAMPL7 complexes

ACS Spring Meeting 2021

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