期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 113, 期 3, 页码 617-627出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp8073514
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资金
- Astra-Zeneca
- Swedish Science Research Council
A new method to accurately estimate the interaction energy between a large molecule and a smaller ligand is presented. The method approximates the electrostatic and induction contributions classically by multipole and polarizability expansions, but uses explicit quantum-mechanical fragment calculations for the remaining (nonclassical) contributions, mainly dispersion and exchange repulsion. Thus, it represents a limit of how accurate a force field can ever become for interaction energies if pairwise additivity of the nonclassical term is assumed (e.g., all general-purpose force fields). The accuracy is tested by considering protein-ligand model systems for which the true MP2/6-31G* interaction energies can be computed. The method is shown to be more accurate than related fragmentation approaches. The remaining error (2-5 and similar to 10 kJ/mol for neutral and charged ligands, respectively) can be decreased by including the polarizing effect from surrounding fragments in the quantum-mechanical calculations.
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