Contributed Talk

What can you do with a polarizable force field?

Josh Rackers
Sandia National Laboratories
  • Thursday, 12 Aug 2021
  • 11:45 - 12:00 EDT
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While point charge force fields have long been the standard of molecular dynamics simulation, there remain many challenges for which they are not well suited. The recent boom in GPU technology has enabled a new era of simulations with polarizable force fields that directly address these challenges. I will present two examples of what kinds of questions polarizable force fields are poised to address in this new era. First, polarizable force fields are blazing a new path in understanding ion channels. Ion channels are large biomolecules which selectively allow specific ions to pass into the cell. Simulations with the polarizable AMOEBA force field suggest a solution to the long-debated mechanism of ion transport. Second, a new polarizable force field, HIPPO, is presented. HIPPO replaces most of the empiricism of current force fields with physics-based perturbation theory. This model is shown to give some of the most accurate classical simulations to date of liquid water.