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Get Free AccessA quantum mechanical bespoke molecular mechanics force field is derived for the L99A mutant of T4 lysozyme and used to compute absolute binding free energies of six benzene analogs to the protein. Promising agreement between theory and experiment highlights the potential for future use of system-specific force fields in computer-aided drug design.
D. J. A. Cole, Israel Cabeza de Vaca, William L. Jorgensen (2019). Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields. MedChemComm, 10(7), pp. 1116-1120, DOI: 10.1039/c9md00017h.
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Type
Article
Year
2019
Authors
3
Datasets
0
Total Files
0
Language
English
Journal
MedChemComm
DOI
10.1039/c9md00017h
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