A closed-form, analytical approximation for apparent surface charge and electric field of molecules

Folescu, Dan; Onufriev, Alexey V.

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 derive 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, is tested against corresponding numerical solutions of the Poisson equation, where it yields a significant speed-up. For small molecules, the hydration free energies estimated from the closed-form ASC formula are within $0.6$ kcal/mol RMSD from the standard Poisson reference; the electric field at the surface is in quantitative agreement with the reference. Performance of the approximation is also tested on larger structures, including a protein, a DNA fragment, and a protein-protein complex. For all structures tested, a near quantitative agreement with the numerical Poisson reference is achieved, except in regions of high negative curvature, where the new approximation is still qualitatively correct. A unique feature of the proposed ``source-based"closed-form approximation, is that the ASC and the electric field are estimated at any individual point or surface patch, without the need for self-consistent computation over the entire surface or volume. An open source software implementation of the method has been made available: http://people.cs.vt.edu/~onufriev/CODES/aasc.tar.gz.