Electrostatic interactions are of fundamental importance for 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 a 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, interaction energy between molecules and multibody effects. We have also developed a more chemically natural and also efficient coordinate system to model permanent moments that are crucial to describe subtle local chemical environments. The new coordinate system also allows better enforcement of physical laws and symmetries for computing atomic forces. With all its advantages, we believe that the pGM model will positively impact the field of the biomolecular simulations.

Polarizable Gaussian multipole framework for electrostatic interactions in biomolecules

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.