How to cite this Dataset
Cafiero, Mauricio and Harle, Joshua (2023): Dataset for an ab initio study of the selectivity of dopamine and other ligands for various dopamine-related enzymes. University of Reading. Dataset. https://doi.org/10.17864/1947.000459
Description
Interaction energy calculations between the ligands dopamine, L-DOPA, paracetamol, NAPQI, 3-hydroxyparacetamol, phenylalanine, tyrosine, DOPAL, DOPAC, 3-methoxytyramine and homovanilin with the active sites of the enzymes phenylalanine hydroxylase, tyrosine hydroxylase, DOPA decarboxylase, tyrosinase, COMT, MAO, ALDH, and SULT. These calculations performed with M062X/6-31G//M062X/6-311+G*. Also included are desolvation energy calculations for all ligands named here using M062X/cc-pvdz, as well as benchmark MP2 calculations of dopamine and paracetamol with the SULT active site. All calculations performed using Gaussian 16. Complete and raw data for manuscript 'Ab initio study of the selectivity of Dopamine, L-DOPA, Paracetamol and its metabolite NAPQI for various enzymes associated with biosynthesis and metabolism of Dopamine,' by Harle, Slater and Cafiero.
| Resource Type: | Dataset |
|---|---|
| Creators: | Cafiero, Mauricio  ORCID: https://orcid.org/0000-0002-4895-1783 and Harle, Joshua |
| Rights-holders: | University of Reading, Joshua Harle (student) |
| Data Publisher: | University of Reading |
| Publication Year: | 2023 |
| Data last accessed: | 20 December 2024 |
| DOI: | https://doi.org/10.17864/1947.000459 |
| Metadata Record URL: | https://researchdata.reading.ac.uk/id/eprint/459 |
| Organisational units: | Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry |
| Participating Organisations: | University of Reading, University of Wolverhampton |
| Keywords: | Parkinson's Disease, Density Functional Theory, paracetamol, dopamine, L-DOPA, M062X |
| Rights: | |
| Data Availability: | OPEN |
