Dataset supporting the article 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies'

How to cite this Dataset

Cafiero, Mauricio and Schulze, Charlotte (2023): Dataset supporting the article 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies'. University of Reading. Dataset. https://doi.org/10.17864/1947.000511

Description

All component data for calculating Density Functional Theory-based protein-ligand binding energies using three different approaches: the total energy, a sum of pairwise energies, and a sum of pairwise and three-body energies. Data is also presented comparing three types of basis set superposition error corrections: no-corrections, global corrections, and local corrections. Timings are also given for each type of correction. Finally, a selection of four-body energy terms is given as an example. All calculations performed using Gaussian 16. Raw data for manuscript 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies' by Schulze and Cafiero.

Resource Type:

Dataset

Creators:

Cafiero, Mauricio