Dataset supporting a publication "Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange correlation functional".
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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
创建时间：
2023-06-28
