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Herr Lennart Gundelach

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Email: l.gundelach@soton.ac.uk

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Publications

Publications

2 publications
Page 1 of 1
BRD4: Quantum mechanical protein-ligand binding free energies using the full-protein DFT-based QM-PBSA method
Lennart Gundelach,
Thomas Fox,
Chris-Kriton Skylaris,
& Christofer Tautermann
, 2022 , Physical Chemistry Chemical Physics , 24 (41) , 25240--25249
DOI: 10.1039/D2CP03705J
Type: article
Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional
Lennart Gundelach,
Chris-Kriton Skylaris,
Thomas Fox,
& Christofer S. Tautermann
, 2021 , Physical Chemistry Chemical Physics , 23 (15) , 9381--9393
DOI: 10.1039/D1CP00206F
Type: article
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