University of Reading Research Data Archive

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

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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 ORCID logoORCID: https://orcid.org/0000-0002-4895-1783 and Schulze, Charlotte
Rights-holders: University of Reading, Charlotte Schulze
Data Publisher: University of Reading
Publication Year: 2023
Data last accessed: 4 March 2024
DOI: https://doi.org/10.17864/1947.000511
Metadata Record URL: https://researchdata.reading.ac.uk/id/eprint/511
Organisational units: Life Sciences > School of Chemistry, Food and Pharmacy
Participating Organisations: University of Reading
Keywords: Parkinson's Disease, Density Functional Theory, many body, two body, three body, interactions
Rights:
Data Availability: OPEN

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