The NRGTEN Python package: an extensible toolkit for coarse-grained normal mode analysis of proteins, nucleic acids, small molecules and their complexes.

Abstract

The Najmanovich Research Group Toolkit for Elastic Networks (NRGTEN) is a Python toolkit that implements four different NMA models in addition to popular and novel metrics to benchmark and measure properties from these models. Furthermore, the toolkit is available as a public Python package and is easily extensible for the development or implementation of additional normal mode analysis models. The inclusion of the Elastic Network Contact Model developed in our group within NRGTEN is noteworthy, owing to its account for the specific chemical nature of atomic interactions. https://github.com/gregorpatof/nrgten_package/.