Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional
نویسندگان
چکیده
Quantum mechanical binding free energies based on thousands of full-protein DFT calculations are tractable, reproducible and converge well.
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2021
ISSN: ['1463-9076', '1463-9084']
DOI: https://doi.org/10.1039/d1cp00206f