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.
Publications
A Physics-Based Intermolecular Potential for Biomolecular Simulation
Joshua A Rackers
Washington University in St. Louis, 2019
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 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
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