Polarizable Gaussian Multipole Framework for Electrostatic Interactions in Biomolecules

Electrostatic interactions are of fundamental importance to the structures and functions of biomolecules. Their accurate modeling is crucial in the design and development of physical models in computational studies of biomolecules. It is known that widely used point-charge models cannot capture the subtle short-range interactions and molecular anisotropicity. Recently emerged point multipole models, in the meantime, face the so-called “polarization catastrophe” difficulty that requires artificial truncation and omission of important short-range interactions. Considering these limitations, we are developing a new polarizable Gaussian multipole (pGM) framework, which is capable of describing the short-range interactions more accurately without greatly increasing computational cost. Our data shows that the new model greatly improves the modeling of molecular anisotropicity. We are also developing a new set of algorithms for more efficient modeling electrostatics interactions within the pGM scheme. With all its advantages, we believe that the pGM model will positively impact the field of the biomolecular simulations.