The AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) force field uses permanent multipole moments through the quadrupole and damped induced dipoles to treat basic electrostatic interactions. The accurate representation of the underlying electrostatic potential, coupled with explicit treatment of polarization effects, results in improved modeling of pi-cation interactions, hydrogen bond directionality and other important effects.The derivation and implementation of PME for the AMOEBA model by Tom Darden made it practical to run long bulk phase molecular dynamics simulations. The special efficiency of PME for the AMOEBA model is highlighted. In particular, real space calculation of the pairwise interactions is relatively expensive in AMOEBA, but reciprocal space computations cost little more than for fixed partial charge force fields. Current thoughts on the critical importance of both long and short range electrostatics in the development of a modern force field are discussed in the context of a series of examples from peptide and protein simulation. While PME provides an efficient and robust method for handling long range interactions,  further work is needed to accurately represent short range interactions within a classical force field. The continuing trend away from point sites and toward distributed and damped local interactions is a promising avenue for the future.

Electrostatics in the AMOEBA force field: The long and the short of it

246th National Meeting (2013)

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