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Dataset supporting a publication "Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional".

Dataset supporting a publication "Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional".
Dataset supporting a publication "Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional".
This Dataset is made in two parts that provide input and output files for the publication: https://doi.org/10.1039/D1CP00206F "Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange-correlation functional" . Corresponding author: C.K Skylaris, c.skylaris@soton.ac.uk Explanations of files present in README file in each subdirectory
University of Southampton
Gundelach, Lennart
a091b82a-bae9-416e-b3dd-c046eda60a38
Gundelach, Lennart
a091b82a-bae9-416e-b3dd-c046eda60a38

Gundelach, Lennart (2021) Dataset supporting a publication "Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional". University of Southampton doi:10.5258/SOTON/D2689 [Dataset]

Record type: Dataset

Abstract

This Dataset is made in two parts that provide input and output files for the publication: https://doi.org/10.1039/D1CP00206F "Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange-correlation functional" . Corresponding author: C.K Skylaris, c.skylaris@soton.ac.uk Explanations of files present in README file in each subdirectory

Text
README_D2689.txt - Dataset
Available under License Creative Commons Attribution.
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Archive
ESI_PCCP_PT1.zip - Dataset
Available under License Creative Commons Attribution.
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Archive
ESI_PCCP_PT2.zip - Dataset
Available under License Creative Commons Attribution.
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More information

Published date: 2021
Related URLs:
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Identifiers

Local EPrints ID: 478273
URI: http://eprints.soton.ac.uk/id/eprint/478273
DOI: doi:10.5258/SOTON/D2689
PURE UUID: 7615e563-6eb6-4731-9d1e-89100b498b9c
ORCID for Lennart Gundelach: ORCID iD orcid.org/0000-0002-7888-8818

Catalogue record

Date deposited: 27 Jun 2023 16:41
Last modified: 28 Jun 2023 01:53

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Contributors

Creator: Lennart Gundelach ORCID iD

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