A Closed-Form, Analytical Approximation for Apparent Surface Charge and Electric Field of Molecules.

ABSTRACT: Closed-form, analytical approximations for electrostatic properties of molecules are of unique value as these can provide computational speed, versatility, and physical insight. Here, we have derived a simple, closed-form formula for the apparent surface charge (ASC) as well as for the electric field generated by a molecular charge distribution in aqueous solution. The approximation, with no fitted parameters, was tested against numerical solutions of the Poisson equation, where it has produced a significant speed-up. For neutral small molecules, the hydration free energies estimated from the closed-form ASC formula are within 0.8 kcal/mol RMSD from the numerical Poisson reference; the electric field at the surface is in quantitative agreement with the reference. Performance of the approxi

SUBMITTER: Folescu DE 

PROVIDER: S-EPMC9352323 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature