Underlying data for "The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields?"

(2020) Underlying data for "The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields?". Zenodo doi:10.5281/zenodo.3678279 [Dataset]

Abstract

This dataset contains code, data, trajectories, and figures used in the article "The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields?". Contents: code/* - Code used to calculate electric fields from simulation trajectories with either polarizable or additive force fields data/* - Electric fields calculated for the CypA WT cis, WT trans, R55A cis, and R55A trans systems, with AMOEBA, Amber, or Charmm force fields. Each subfolder also includes a set of structural coordinates extracted at 2.5 ns intervals from the first simulation trajectory and used to calculate ONETEP DFT electric fields. figures/* - Underlying data and scripts used to create all figures and movies used in the article. trajectories/* - Simulation trajectories of the CypA WT cis, WT trans, R55A cis, and R55A trans systems Where appropriate, README files include instructions for regenerating data used in the article, and details of the Python packages and other software used to generate data are available in Dependencies.txt

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Contributors

Contributor: Jonathan W Essex

Contributor: Chris-Kriton Skylaris

Contributor: Richard T Bradshaw

Contributor: Jacek Dziedzic

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