Surfaces: a software to quantify and visualize interactions within and between proteins and ligands

Abstract

Abstract Summary Computational methods for the quantification and visualization of the relative contribution of molecular interactions to the stability of biomolecular structures and complexes are fundamental to understand, modulate and engineer biological processes. Here, we present Surfaces, an easy to use, fast and customizable software for quantification and visualization of molecular interactions based on the calculation of surface areas in contact. Surfaces calculations shows equivalent or better correlations with experimental data as computationally expensive methods based on molecular dynamics. Availability and implementation All scripts are available at https://github.com/NRGLab/Surfaces. Surface’s documentation is available at https://surfaces-tutorial.readthedocs.io/en/latest/index.html.