Understanding the Results of Electrostatics Calculations: Visualizing Molecular 'Isopotential' Surfaces

TL;DR

This paper clarifies common confusions in electrostatics calculations for biomolecules, focusing on units and visualization of isopotential surfaces to improve understanding and interpretation.

Contribution

It provides a detailed explanation of electrostatics units and visualization techniques for isopotential surfaces in biomolecular structures.

Findings

Clarifies units used in electrostatics calculations

Explains visualization of isopotential surfaces

Aims to reduce confusion in biomolecular electrostatics

Abstract

This document attempts to clarify potential confusion regarding electrostatics calculations, specifically in the context of biomolecular structure and specifically as regards the units typically used to contour/visualize isopotential surfaces, potentials mapped onto molecular solvent-accessible surfaces, etc.