Next-Generation Force Field Development

The current standard model of biomolecular simulation is the point charge force field. While this model has been useful, it is rarely quantitatively predictive. In my graduate work I developed a force field called HIPPO (Hydrogen-Like Intermolecular Polarizable Potential) designed to specifically address the shortcomings of point-based models. HIPPO includes a model electron density on each atom and rigorous, physics-based formulae for each energy term. We have shown that this model yields very accurate simulations of liquid water. We are currently working on developing this model for full biomolecular simulations.


An optimized charge penetration model for use with the AMOEBA force field

Joshua A Rackers, Qiantao Wang, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren, Jay W Ponder

Physical Chemistry Chemical Physics, vol. 19, Royal Society of Chemistry, 2017, pp. 276--291

A physically grounded damped dispersion model with particle mesh Ewald summation

Joshua A Rackers, Chengwen Liu, Pengyu Ren, Jay W Ponder

The Journal of chemical physics, vol. 149, AIP Publishing, 2018, p. 084115

Classical Pauli repulsion: An anisotropic, atomic multipole model

Joshua A Rackers, Jay W Ponder

The Journal of chemical physics, vol. 150, AIP Publishing, 2019, p. 084104

A Physics-Based Intermolecular Potential for Biomolecular Simulation

Joshua A Rackers

Washington University in St. Louis, 2019


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