Modeling Organochlorine Compounds and the σ-hole Effect Using a Polarizable Multipole Force Field

Mu, X.; Wang, Q.; Wang, L.-P.; Fried, S. D.; Piquemal, J.-P.; Dalby, K. N.; Ren, P. J. Phys. Chem. B 2014, 118, 6456-6465. [DOI]

The anisotropic charge distributions of halogen atoms are difficult to capture in standard molecular mechanics models. In this paper, we show that the AMOEBA model is naturally suited to describe these atoms’ interactions, including the halogen-bonding phenomenon, which plays a critical role in many drug-protein interactions.

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