The halogen atoms are often found in drug candidates or protein inhibitors as substituents of hydrogen atom and hydrophobic groups. Correctly modeling the interaction between halogen containing compounds and proteins as well as water thus are of crucial interests. The complex electronic nature of halogen atoms in such compounds making them difficult to be treated in a physics-based fixed charge model. We present our recent work on modeling halogen compounds with the AMOEBA force field, which features a distributed multipole representation of the electron density and explicit atomic induction. The parameterization was based on simultaneously fitting to gas phase quantum mechanics potential energy surfaces and condensed phase properties including liquid density, enthalpy of vaporization and hydration free energy. The gas phase interaction energy components are compared with quantum mechanics energy decomposition. The potential improvements of the current force field will also be discussed.

Modeling halogen compounds with a polarizable multipole force field

246th National Meeting (2013)

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