READ ME File For ''Electronic Supporting Information: BRD4: Quantum mechanical protein-ligand binding free energies using the full-protein DFT-based QM-PBSA method'


Dataset DOI: 10.5258/SOTON/D2384

Date that the file was created: September, 2022

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GENERAL INFORMATION
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ReadMe Author: Lennart Gundelach, University of Southampton [0000-0002-7888-8818]

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SHARING/ACCESS INFORMATION
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Licenses/restrictions placed on the data, or limitations of reuse: CC-BY

Recommended citation for the data:

This dataset supports the publication:
AUTHORS:Lennart Gundelach, Chris-Kriton Skylaris
TITLE:RD4: Quantum mechanical protein-ligand binding free energies using the full-protein DFT-based QM-PBSA method'
JOURNAL:Physical Chemistry Chemical Physics
PAPER DOI IF KNOWN:

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DATA & FILE OVERVIEW
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This dataset contains: Input and output files for DFT calculations performed and outputs for MM-PBSA/GBSA and normal mode analysis calculations.




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