Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional
Author:
Affiliation:
1. University of Southampton Faculty of Engineering Science and Mathematics, Chemistry
2. University Road
3. Southampton
4. UK
5. Boehringer Ingelheim Pharma GmbH & Co KG
6. Medicinal Chemistry
7. 88397 Biberach an der Riss
8. Germany
Abstract
Quantum mechanical binding free energies based on thousands of full-protein DFT calculations are tractable, reproducible and converge well.
Funder
Boehringer Ingelheim
Engineering and Physical Sciences Research Council
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00206F
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