Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields.
Medchemcomm
; 10(7): 1116-1120, 2019 Jul 01.
Article
in En
| MEDLINE
| ID: mdl-31391883
A 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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Medchemcomm
Year:
2019
Document type:
Article