The restrained electrostatic potential (RESP) is a widely used method for assigning partial charges to organic molecules for molecular dynamics simulations, but it imperfectly accounts for self-polarization in solution. Here, RESP is updated by co-optimizing the polarity of the charges it generates, along with atomic Lennard-Jones parameters, to yield an improved model of non-bonded interactions.
- Michael Schauperl
- Paul S. Nerenberg
- Michael K. Gilson
